{"id":"https://openalex.org/W2043976293","doi":"https://doi.org/10.1021/tx700169w","title":"TIMES-SS\u2014A Mechanistic Evaluation of an External Validation Study Using Reaction Chemistry Principles","display_name":"TIMES-SS\u2014A Mechanistic Evaluation of an External Validation Study Using Reaction Chemistry Principles","publication_year":2007,"publication_date":"2007-08-23","ids":{"openalex":"https://openalex.org/W2043976293","doi":"https://doi.org/10.1021/tx700169w","mag":"2043976293","pmid":"https://pubmed.ncbi.nlm.nih.gov/17713962"},"language":"en","primary_location":{"id":"doi:10.1021/tx700169w","doi":"https://doi.org/10.1021/tx700169w","is_oa":false,"landing_page_url":"https://doi.org/10.1021/tx700169w","pdf_url":null,"source":{"id":"https://openalex.org/S152840809","display_name":"Chemical Research in Toxicology","issn_l":"0893-228X","issn":["0893-228X","1520-5010"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","doyens","jufo-2","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemical Research in Toxicology","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5011168879","display_name":"David W. Roberts","orcid":"https://orcid.org/0000-0001-6112-5868","observed_orcids":["https://orcid.org/0000-0001-6112-5868","https://orcid.org/0000-0002-3478-0522"]},"institutions":[{"id":"https://openalex.org/I2800387288","display_name":"European Commission","ror":"https://ror.org/00k4n6c32","country_code":"BE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288"]},{"id":"https://openalex.org/I4210108077","display_name":"Prof. Assen Zlatarov University","ror":"https://ror.org/020ak9w19","country_code":"BG","type":"education","lineage":["https://openalex.org/I4210108077"]},{"id":"https://openalex.org/I4210118689","display_name":"Joint Research Centre","ror":"https://ror.org/02qezmz13","country_code":"IT","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210118689","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I4210133948","display_name":"Joint Research Centre","ror":"https://ror.org/02ptz5951","country_code":"DE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210133948","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]}],"countries":["BE","BG","DE","GB","IT"],"is_corresponding":false,"raw_author_name":"David W. Roberts","raw_affiliation_strings":["Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,","institution_ids":["https://openalex.org/I2800387288","https://openalex.org/I4210108077","https://openalex.org/I4210118689","https://openalex.org/I4210133948","https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034652034","display_name":"Grace Y. Patlewicz","orcid":"https://orcid.org/0000-0003-3863-9689","observed_orcids":["https://orcid.org/0000-0003-3863-9689"]},"institutions":[{"id":"https://openalex.org/I2800387288","display_name":"European Commission","ror":"https://ror.org/00k4n6c32","country_code":"BE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288"]},{"id":"https://openalex.org/I4210108077","display_name":"Prof. Assen Zlatarov University","ror":"https://ror.org/020ak9w19","country_code":"BG","type":"education","lineage":["https://openalex.org/I4210108077"]},{"id":"https://openalex.org/I4210118689","display_name":"Joint Research Centre","ror":"https://ror.org/02qezmz13","country_code":"IT","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210118689","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I4210133948","display_name":"Joint Research Centre","ror":"https://ror.org/02ptz5951","country_code":"DE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210133948","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]}],"countries":["BE","BG","DE","GB","IT"],"is_corresponding":true,"raw_author_name":"Grace Patlewicz","raw_affiliation_strings":["Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,","institution_ids":["https://openalex.org/I2800387288","https://openalex.org/I4210108077","https://openalex.org/I4210118689","https://openalex.org/I4210133948","https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108399062","display_name":"Sabcho D. Dimitrov","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I2800387288","display_name":"European Commission","ror":"https://ror.org/00k4n6c32","country_code":"BE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288"]},{"id":"https://openalex.org/I4210108077","display_name":"Prof. Assen Zlatarov University","ror":"https://ror.org/020ak9w19","country_code":"BG","type":"education","lineage":["https://openalex.org/I4210108077"]},{"id":"https://openalex.org/I4210118689","display_name":"Joint Research Centre","ror":"https://ror.org/02qezmz13","country_code":"IT","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210118689","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I4210133948","display_name":"Joint Research Centre","ror":"https://ror.org/02ptz5951","country_code":"DE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210133948","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]}],"countries":["BE","BG","DE","GB","IT"],"is_corresponding":false,"raw_author_name":"Sabcho D. Dimitrov","raw_affiliation_strings":["Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,","institution_ids":["https://openalex.org/I2800387288","https://openalex.org/I4210108077","https://openalex.org/I4210118689","https://openalex.org/I4210133948","https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056906564","display_name":"Lawrence K. Low","orcid":"https://orcid.org/0000-0002-8496-5250","observed_orcids":["https://orcid.org/0000-0002-8496-5250"]},"institutions":[{"id":"https://openalex.org/I2800387288","display_name":"European Commission","ror":"https://ror.org/00k4n6c32","country_code":"BE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288"]},{"id":"https://openalex.org/I4210108077","display_name":"Prof. Assen Zlatarov University","ror":"https://ror.org/020ak9w19","country_code":"BG","type":"education","lineage":["https://openalex.org/I4210108077"]},{"id":"https://openalex.org/I4210118689","display_name":"Joint Research Centre","ror":"https://ror.org/02qezmz13","country_code":"IT","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210118689","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I4210133948","display_name":"Joint Research Centre","ror":"https://ror.org/02ptz5951","country_code":"DE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210133948","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]}],"countries":["BE","BG","DE","GB","IT"],"is_corresponding":false,"raw_author_name":"Lawrence K. Low","raw_affiliation_strings":["Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,","institution_ids":["https://openalex.org/I2800387288","https://openalex.org/I4210108077","https://openalex.org/I4210118689","https://openalex.org/I4210133948","https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012966223","display_name":"Aynur O. Aptula","orcid":"https://orcid.org/0000-0001-5030-7666","observed_orcids":["https://orcid.org/0000-0001-5030-7666"]},"institutions":[{"id":"https://openalex.org/I2800387288","display_name":"European Commission","ror":"https://ror.org/00k4n6c32","country_code":"BE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288"]},{"id":"https://openalex.org/I4210108077","display_name":"Prof. Assen Zlatarov University","ror":"https://ror.org/020ak9w19","country_code":"BG","type":"education","lineage":["https://openalex.org/I4210108077"]},{"id":"https://openalex.org/I4210118689","display_name":"Joint Research Centre","ror":"https://ror.org/02qezmz13","country_code":"IT","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210118689","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I4210133948","display_name":"Joint Research Centre","ror":"https://ror.org/02ptz5951","country_code":"DE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210133948","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]}],"countries":["BE","BG","DE","GB","IT"],"is_corresponding":false,"raw_author_name":"Aynur O. Aptula","raw_affiliation_strings":["Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,","institution_ids":["https://openalex.org/I2800387288","https://openalex.org/I4210108077","https://openalex.org/I4210118689","https://openalex.org/I4210133948","https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031592925","display_name":"Petra Kern","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I2800387288","display_name":"European Commission","ror":"https://ror.org/00k4n6c32","country_code":"BE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288"]},{"id":"https://openalex.org/I4210108077","display_name":"Prof. Assen Zlatarov University","ror":"https://ror.org/020ak9w19","country_code":"BG","type":"education","lineage":["https://openalex.org/I4210108077"]},{"id":"https://openalex.org/I4210118689","display_name":"Joint Research Centre","ror":"https://ror.org/02qezmz13","country_code":"IT","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210118689","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I4210133948","display_name":"Joint Research Centre","ror":"https://ror.org/02ptz5951","country_code":"DE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210133948","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]}],"countries":["BE","BG","DE","GB","IT"],"is_corresponding":false,"raw_author_name":"Petra S. Kern","raw_affiliation_strings":["Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,","institution_ids":["https://openalex.org/I2800387288","https://openalex.org/I4210108077","https://openalex.org/I4210118689","https://openalex.org/I4210133948","https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027868074","display_name":"Gergana D. Dimitrova","orcid":"https://orcid.org/0000-0003-2304-3372","observed_orcids":["https://orcid.org/0000-0003-2304-3372"]},"institutions":[{"id":"https://openalex.org/I2800387288","display_name":"European Commission","ror":"https://ror.org/00k4n6c32","country_code":"BE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288"]},{"id":"https://openalex.org/I4210108077","display_name":"Prof. Assen Zlatarov University","ror":"https://ror.org/020ak9w19","country_code":"BG","type":"education","lineage":["https://openalex.org/I4210108077"]},{"id":"https://openalex.org/I4210118689","display_name":"Joint Research Centre","ror":"https://ror.org/02qezmz13","country_code":"IT","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210118689","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I4210133948","display_name":"Joint Research Centre","ror":"https://ror.org/02ptz5951","country_code":"DE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210133948","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]}],"countries":["BE","BG","DE","GB","IT"],"is_corresponding":false,"raw_author_name":"Gergana D. Dimitrova","raw_affiliation_strings":["Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,","institution_ids":["https://openalex.org/I2800387288","https://openalex.org/I4210108077","https://openalex.org/I4210118689","https://openalex.org/I4210133948","https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111531225","display_name":"Mike H. I. Comber","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I2800387288","display_name":"European Commission","ror":"https://ror.org/00k4n6c32","country_code":"BE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288"]},{"id":"https://openalex.org/I4210108077","display_name":"Prof. Assen Zlatarov University","ror":"https://ror.org/020ak9w19","country_code":"BG","type":"education","lineage":["https://openalex.org/I4210108077"]},{"id":"https://openalex.org/I4210118689","display_name":"Joint Research Centre","ror":"https://ror.org/02qezmz13","country_code":"IT","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210118689","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I4210133948","display_name":"Joint Research Centre","ror":"https://ror.org/02ptz5951","country_code":"DE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210133948","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]}],"countries":["BE","BG","DE","GB","IT"],"is_corresponding":false,"raw_author_name":"Mike I. H. Comber","raw_affiliation_strings":["Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,","institution_ids":["https://openalex.org/I2800387288","https://openalex.org/I4210108077","https://openalex.org/I4210118689","https://openalex.org/I4210133948","https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Richard D. Phillips","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I2800387288","display_name":"European Commission","ror":"https://ror.org/00k4n6c32","country_code":"BE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288"]},{"id":"https://openalex.org/I4210108077","display_name":"Prof. Assen Zlatarov University","ror":"https://ror.org/020ak9w19","country_code":"BG","type":"education","lineage":["https://openalex.org/I4210108077"]},{"id":"https://openalex.org/I4210118689","display_name":"Joint Research Centre","ror":"https://ror.org/02qezmz13","country_code":"IT","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210118689","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I4210133948","display_name":"Joint Research Centre","ror":"https://ror.org/02ptz5951","country_code":"DE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210133948","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]}],"countries":["BE","BG","DE","GB","IT"],"is_corresponding":false,"raw_author_name":"Richard D. Phillips","raw_affiliation_strings":["Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,","institution_ids":["https://openalex.org/I2800387288","https://openalex.org/I4210108077","https://openalex.org/I4210118689","https://openalex.org/I4210133948","https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062209002","display_name":"Jay Russell Niemel\u00e4","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I2800387288","display_name":"European Commission","ror":"https://ror.org/00k4n6c32","country_code":"BE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288"]},{"id":"https://openalex.org/I4210108077","display_name":"Prof. Assen Zlatarov University","ror":"https://ror.org/020ak9w19","country_code":"BG","type":"education","lineage":["https://openalex.org/I4210108077"]},{"id":"https://openalex.org/I4210118689","display_name":"Joint Research Centre","ror":"https://ror.org/02qezmz13","country_code":"IT","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210118689","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I4210133948","display_name":"Joint Research Centre","ror":"https://ror.org/02ptz5951","country_code":"DE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210133948","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]}],"countries":["BE","BG","DE","GB","IT"],"is_corresponding":false,"raw_author_name":"Jay Niemel\u00e4","raw_affiliation_strings":["Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,","institution_ids":["https://openalex.org/I2800387288","https://openalex.org/I4210108077","https://openalex.org/I4210118689","https://openalex.org/I4210133948","https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034292954","display_name":"Charlotte Bernhard Madsen","orcid":"https://orcid.org/0000-0002-9086-7120","observed_orcids":["https://orcid.org/0000-0002-9086-7120"]},"institutions":[{"id":"https://openalex.org/I2800387288","display_name":"European Commission","ror":"https://ror.org/00k4n6c32","country_code":"BE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288"]},{"id":"https://openalex.org/I4210108077","display_name":"Prof. Assen Zlatarov University","ror":"https://ror.org/020ak9w19","country_code":"BG","type":"education","lineage":["https://openalex.org/I4210108077"]},{"id":"https://openalex.org/I4210118689","display_name":"Joint Research Centre","ror":"https://ror.org/02qezmz13","country_code":"IT","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210118689","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I4210133948","display_name":"Joint Research Centre","ror":"https://ror.org/02ptz5951","country_code":"DE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210133948","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]}],"countries":["BE","BG","DE","GB","IT"],"is_corresponding":false,"raw_author_name":"Charlotte Madsen","raw_affiliation_strings":["Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,","institution_ids":["https://openalex.org/I2800387288","https://openalex.org/I4210108077","https://openalex.org/I4210118689","https://openalex.org/I4210133948","https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022071159","display_name":"Eva Bay Wedebye","orcid":"https://orcid.org/0000-0002-2848-3273","observed_orcids":["https://orcid.org/0000-0002-2848-3273"]},"institutions":[{"id":"https://openalex.org/I2800387288","display_name":"European Commission","ror":"https://ror.org/00k4n6c32","country_code":"BE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288"]},{"id":"https://openalex.org/I4210108077","display_name":"Prof. Assen Zlatarov University","ror":"https://ror.org/020ak9w19","country_code":"BG","type":"education","lineage":["https://openalex.org/I4210108077"]},{"id":"https://openalex.org/I4210118689","display_name":"Joint Research Centre","ror":"https://ror.org/02qezmz13","country_code":"IT","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210118689","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I4210133948","display_name":"Joint Research Centre","ror":"https://ror.org/02ptz5951","country_code":"DE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210133948","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]}],"countries":["BE","BG","DE","GB","IT"],"is_corresponding":false,"raw_author_name":"Eva B. Wedebye","raw_affiliation_strings":["Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,","institution_ids":["https://openalex.org/I2800387288","https://openalex.org/I4210108077","https://openalex.org/I4210118689","https://openalex.org/I4210133948","https://openalex.org/I63098007"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Paul T. Bailey","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I2800387288","display_name":"European Commission","ror":"https://ror.org/00k4n6c32","country_code":"BE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288"]},{"id":"https://openalex.org/I4210108077","display_name":"Prof. Assen Zlatarov University","ror":"https://ror.org/020ak9w19","country_code":"BG","type":"education","lineage":["https://openalex.org/I4210108077"]},{"id":"https://openalex.org/I4210118689","display_name":"Joint Research Centre","ror":"https://ror.org/02qezmz13","country_code":"IT","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210118689","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I4210133948","display_name":"Joint Research Centre","ror":"https://ror.org/02ptz5951","country_code":"DE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210133948","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]}],"countries":["BE","BG","DE","GB","IT"],"is_corresponding":false,"raw_author_name":"Paul T. Bailey","raw_affiliation_strings":["Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,","institution_ids":["https://openalex.org/I2800387288","https://openalex.org/I4210108077","https://openalex.org/I4210118689","https://openalex.org/I4210133948","https://openalex.org/I63098007"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5072378025","display_name":"Ovanes G. Mekenyan","orcid":"https://orcid.org/0000-0002-1439-4309","observed_orcids":["https://orcid.org/0000-0002-1439-4309"]},"institutions":[{"id":"https://openalex.org/I2800387288","display_name":"European Commission","ror":"https://ror.org/00k4n6c32","country_code":"BE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288"]},{"id":"https://openalex.org/I4210108077","display_name":"Prof. Assen Zlatarov University","ror":"https://ror.org/020ak9w19","country_code":"BG","type":"education","lineage":["https://openalex.org/I4210108077"]},{"id":"https://openalex.org/I4210118689","display_name":"Joint Research Centre","ror":"https://ror.org/02qezmz13","country_code":"IT","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210118689","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I4210133948","display_name":"Joint Research Centre","ror":"https://ror.org/02ptz5951","country_code":"DE","type":"government","lineage":["https://openalex.org/I1320481043","https://openalex.org/I2800387288","https://openalex.org/I4210133948","https://openalex.org/I4210161702"]},{"id":"https://openalex.org/I63098007","display_name":"Liverpool John Moores University","ror":"https://ror.org/04zfme737","country_code":"GB","type":"education","lineage":["https://openalex.org/I63098007"]}],"countries":["BE","BG","DE","GB","IT"],"is_corresponding":false,"raw_author_name":"Ovanes G. Mekenyan","raw_affiliation_strings":["Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Liverpool John Moores University, Liverpool, United Kingdom, Institute for Health and Consumer Protection, European Commission, DG Joint Research Centre, European Chemicals Bureau (ECB) TP 582, 21020 Ispra (VA), Italy, Laboratory of Mathematical Chemistry (LMC), University \u201cProf. As. Zlatarov\u201d, 8010 Bourgas, Bulgaria, ExxonMobil Biomedical Sciences, 1545 Route 22 East, P.O. Box 971, Annandale, New Jersey 08801-0971, Safety Environmental Assurance Centre (SEAC), Unilever Colworth, Colworth House,","institution_ids":["https://openalex.org/I2800387288","https://openalex.org/I4210108077","https://openalex.org/I4210118689","https://openalex.org/I4210133948","https://openalex.org/I63098007"]}]}],"institutions":[],"countries_distinct_count":5,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5034652034"],"corresponding_institution_ids":["https://openalex.org/I2800387288","https://openalex.org/I4210108077","https://openalex.org/I4210118689","https://openalex.org/I4210133948","https://openalex.org/I63098007"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":7.5056,"has_fulltext":false,"cited_by_count":72,"citation_normalized_percentile":{"value":0.97475096,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":99},"biblio":{"volume":"20","issue":"9","first_page":"1321","last_page":"1330"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11033","display_name":"Contact Dermatitis and Allergies","score":0.9839000105857849,"subfield":{"id":"https://openalex.org/subfields/2708","display_name":"Dermatology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T11033","display_name":"Contact Dermatitis and Allergies","score":0.9839000105857849,"subfield":{"id":"https://openalex.org/subfields/2708","display_name":"Dermatology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.004999999888241291,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11117","display_name":"Drug-Induced Adverse Reactions","score":0.0017000000225380063,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/skin-sensitization","display_name":"skin sensitization","score":0.8059999942779541},{"id":"https://openalex.org/keywords/hybrid-expert-system","display_name":"hybrid expert system","score":0.6800000071525574},{"id":"https://openalex.org/keywords/external-validation","display_name":"external validation","score":0.7639999985694885},{"id":"https://openalex.org/keywords/murine-local-lymph-node-assay","display_name":"murine local lymph node assay","score":0.8539999723434448},{"id":"https://openalex.org/keywords/structure-toxicity-relationship","display_name":"structure-toxicity relationship","score":0.7590000033378601},{"id":"https://openalex.org/keywords/qsar","display_name":"QSAR","score":0.8149999976158142},{"id":"https://openalex.org/keywords/reach-regulation","display_name":"REACH regulation","score":0.5180000066757202},{"id":"https://openalex.org/keywords/chemical-risk-assessment","display_name":"chemical risk assessment","score":0.5019999742507935}],"concepts":[{"id":"https://openalex.org/C3018346242","wikidata":"https://www.wikidata.org/wiki/Q4826986","display_name":"Skin sensitization","level":3,"score":0.894457995891571},{"id":"https://openalex.org/C2780614586","wikidata":"https://www.wikidata.org/wiki/Q6664446","display_name":"Local lymph node assay","level":4,"score":0.7564860582351685},{"id":"https://openalex.org/C2776217527","wikidata":"https://www.wikidata.org/wiki/Q944828","display_name":"Sensitization","level":2,"score":0.6898612976074219},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6412975788116455},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.5189220905303955},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.40284740924835205},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.12610897421836853},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.12011182308197021},{"id":"https://openalex.org/C203014093","wikidata":"https://www.wikidata.org/wiki/Q101929","display_name":"Immunology","level":1,"score":0.11125466227531433},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000077463","descriptor_name":"Carbamide Peroxide","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077463","descriptor_name":"Carbamide Peroxide","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077463","descriptor_name":"Carbamide Peroxide","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000085","descriptor_name":"Acetates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000085","descriptor_name":"Acetates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000085","descriptor_name":"Acetates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000498","descriptor_name":"Allyl Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000498","descriptor_name":"Allyl Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000498","descriptor_name":"Allyl Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000826","descriptor_name":"Animal Testing Alternatives","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D000826","descriptor_name":"Animal Testing Alternatives","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D000826","descriptor_name":"Animal Testing Alternatives","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004338","descriptor_name":"Drug Combinations","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004338","descriptor_name":"Drug Combinations","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004338","descriptor_name":"Drug Combinations","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007509","descriptor_name":"Irritants","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007509","descriptor_name":"Irritants","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007509","descriptor_name":"Irritants","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010545","descriptor_name":"Peroxides","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010545","descriptor_name":"Peroxides","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010545","descriptor_name":"Peroxides","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014508","descriptor_name":"Urea","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D014508","descriptor_name":"Urea","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D014508","descriptor_name":"Urea","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018675","descriptor_name":"Toxicity Tests","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D018675","descriptor_name":"Toxicity Tests","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D018675","descriptor_name":"Toxicity Tests","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D018675","descriptor_name":"Toxicity Tests","qualifier_ui":"Q000639","qualifier_name":"trends","is_major_topic":false},{"descriptor_ui":"D018675","descriptor_name":"Toxicity Tests","qualifier_ui":"Q000639","qualifier_name":"trends","is_major_topic":false},{"descriptor_ui":"D018675","descriptor_name":"Toxicity Tests","qualifier_ui":"Q000639","qualifier_name":"trends","is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D023422","descriptor_name":"Skin Irritancy Tests","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D023422","descriptor_name":"Skin Irritancy Tests","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D023422","descriptor_name":"Skin Irritancy Tests","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D023441","descriptor_name":"Local Lymph Node Assay","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D023441","descriptor_name":"Local Lymph Node Assay","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D023441","descriptor_name":"Local Lymph Node Assay","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/tx700169w","doi":"https://doi.org/10.1021/tx700169w","is_oa":false,"landing_page_url":"https://doi.org/10.1021/tx700169w","pdf_url":null,"source":{"id":"https://openalex.org/S152840809","display_name":"Chemical Research in Toxicology","issn_l":"0893-228X","issn":["0893-228X","1520-5010"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","doyens","jufo-2","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemical Research in Toxicology","raw_type":"journal-article"},{"id":"pmid:17713962","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/17713962","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemical research in toxicology","raw_type":"Comparative Study"},{"id":"pmh:oai:publications.jrc.ec.europa.eu:JRC37447","doi":null,"is_oa":false,"landing_page_url":"http://publications.jrc.ec.europa.eu/repository/handle/JRC37447","pdf_url":null,"source":{"id":"https://openalex.org/S4306401126","display_name":"Joint Research Centre (European Commission)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2800387288","host_organization_name":"European Commission","host_organization_lineage":["https://openalex.org/I2800387288"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Articles in Journals"},{"id":"pmh:oai:pure.atira.dk:publications/31c55324-6f81-4e77-9205-ebce041369e7","doi":null,"is_oa":false,"landing_page_url":"https://orbit.dtu.dk/en/publications/31c55324-6f81-4e77-9205-ebce041369e7","pdf_url":null,"source":{"id":"https://openalex.org/S4306400705","display_name":"Technical University of Denmark, DTU Orbit (Technical University of Denmark, DTU)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I96673099","host_organization_name":"Technical University of Denmark","host_organization_lineage":["https://openalex.org/I96673099"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Roberts , D W , Patlewicz , G , Dimitrov , S D , Low , L K , Aptula , A O , Kern , P S , Dimitrova , G D , Comber , M I H , Phillips , R D , Niemela , J , Madsen , C B , Wedebye , E B , Bailey , P T &amp; Mekenyan , O G 2007 , ' TIMES-SS - A mechanistic evaluation of an external validation study using reaction chemistry principles ' , Chemical Research in Toxicology , vol. 20 , no. 9 , pp. 1321-1330 .","raw_type":"article"}],"best_oa_location":null,"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"id":"https://metadata.un.org/sdg/9","score":0.5,"display_name":"Industry, innovation and infrastructure"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":36,"referenced_works":["https://openalex.org/W1540105270","https://openalex.org/W1570912112","https://openalex.org/W1622165851","https://openalex.org/W1966184395","https://openalex.org/W1968506788","https://openalex.org/W1970962798","https://openalex.org/W1974797859","https://openalex.org/W1979690851","https://openalex.org/W1980675624","https://openalex.org/W1985879109","https://openalex.org/W1995602339","https://openalex.org/W1998549010","https://openalex.org/W2011346168","https://openalex.org/W2029584008","https://openalex.org/W2041755489","https://openalex.org/W2048678281","https://openalex.org/W2052890177","https://openalex.org/W2053914032","https://openalex.org/W2054865262","https://openalex.org/W2059159736","https://openalex.org/W2061811321","https://openalex.org/W2070058157","https://openalex.org/W2072778655","https://openalex.org/W2087926902","https://openalex.org/W2088303391","https://openalex.org/W2112244057","https://openalex.org/W2117809365","https://openalex.org/W2141540939","https://openalex.org/W2162760765","https://openalex.org/W2176009755","https://openalex.org/W2328290033","https://openalex.org/W2331222233","https://openalex.org/W2604060680","https://openalex.org/W2935812985","https://openalex.org/W4205639971","https://openalex.org/W4255520262"],"related_works":["https://openalex.org/W83380756","https://openalex.org/W2315794829","https://openalex.org/W4255520262","https://openalex.org/W1967355125","https://openalex.org/W3121452689","https://openalex.org/W2610808267","https://openalex.org/W2034475424","https://openalex.org/W4280500035","https://openalex.org/W2077969598","https://openalex.org/W2042003251"],"abstract_inverted_index":{"The":[0,97,112],"TImes":[1],"MEtabolism":[2],"Simulator":[3],"platform":[4],"used":[5],"for":[6,77,123,148,158],"predicting":[7],"skin":[8,173],"sensitization":[9,174],"(TIMES-SS)":[10],"is":[11,163],"a":[12,27,42,128,164],"hybrid":[13],"expert":[14],"system":[15],"that":[16,64],"was":[17,65,132],"developed":[18],"at":[19],"Bourgas":[20],"University":[21],"using":[22],"funding":[23],"and":[24,32,37,89,109],"data":[25,74],"from":[26],"consortium":[28],"comprised":[29],"of":[30,44,47,71,138,172],"industry":[31],"regulators.":[33],"TIMES-SS":[34,162],"encodes":[35],"structure-toxicity":[36],"structure-skin":[38],"metabolism":[39],"relationships":[40],"through":[41],"number":[43],"transformations,":[45],"some":[46,137],"which":[48],"are":[49],"underpinned":[50],"by":[51,95],"mechanistic":[52],"three-dimensional":[53],"quantitative":[54],"structure-activity":[55],"relationships.":[56],"Here,":[57],"we":[58],"describe":[59],"an":[60,102],"external":[61],"validation":[62],"exercise":[63],"recently":[66],"carried":[67,133],"out.":[68],"As":[69],"part":[70],"this":[72],"exercise,":[73],"were":[75,99,115,152],"generated":[76],"40":[78],"new":[79],"chemicals":[80,131],"in":[81,144,169],"the":[82,139,170],"murine":[83],"local":[84],"lymph":[85],"node":[86],"assay":[87],"(LLNA)":[88],"then":[90],"compared":[91],"with":[92,101,117,156],"predictions":[93],"made":[94],"TIMES-SS.":[96],"results":[98,114],"promising":[100,165],"overall":[103],"good":[104],"concordance":[105],"(83%)":[106],"between":[107],"experimental":[108],"predicted":[110],"values.":[111],"LLNA":[113],"evaluated":[116],"respect":[118],"to":[119,135,167],"reaction":[120,141],"chemistry":[121,142],"principles":[122],"sensitization.":[124],"Additional":[125],"testing":[126],"on":[127],"further":[129,159],"four":[130],"out":[134],"explore":[136],"specific":[140],"findings":[143],"more":[145],"detail.":[146],"Improvements":[147],"TIMES-SS,":[149],"where":[150],"appropriate,":[151],"put":[153],"forward":[154],"together":[155],"proposals":[157],"research":[160],"work.":[161],"tool":[166],"aid":[168],"evaluation":[171],"potential":[175],"under":[176],"legislative":[177],"programs":[178],"such":[179],"as":[180],"REACH.":[181]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":9},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":5}],"updated_date":"2026-10-16T09:59:22.235173","created_date":"2025-10-10T00:00:00"}
