{"id":"https://openalex.org/W2095138748","doi":"https://doi.org/10.1021/ci049923u","title":"Validated QSAR Prediction of OH Tropospheric Degradation of VOCs:\u2009 Splitting into Training\u2212Test Sets and Consensus Modeling","display_name":"Validated QSAR Prediction of OH Tropospheric Degradation of VOCs:\u2009 Splitting into Training\u2212Test Sets and Consensus Modeling","publication_year":2004,"publication_date":"2004-08-03","ids":{"openalex":"https://openalex.org/W2095138748","doi":"https://doi.org/10.1021/ci049923u","mag":"2095138748","pmid":"https://pubmed.ncbi.nlm.nih.gov/15446838"},"language":"en","primary_location":{"id":"doi:10.1021/ci049923u","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci049923u","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Chemical Information and Computer Sciences","raw_type":"journal-article"},"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/A5037756450","display_name":"Paola Gramatica","orcid":"https://orcid.org/0000-0002-6364-6138"},"institutions":[{"id":"https://openalex.org/I115752224","display_name":"University of Insubria","ror":"https://ror.org/00s409261","country_code":"IT","type":"education","lineage":["https://openalex.org/I115752224"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Paola Gramatica","raw_affiliation_strings":["Department of Structural and Functional Biology, QSAR and Environmental Chemistry Research Unit, University of Insubria, via Dunant 3, 21100 Varese, Italy"],"affiliations":[{"raw_affiliation_string":"Department of Structural and Functional Biology, QSAR and Environmental Chemistry Research Unit, University of Insubria, via Dunant 3, 21100 Varese, Italy","institution_ids":["https://openalex.org/I115752224"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027848313","display_name":"Pamela Pilutti","orcid":null},"institutions":[{"id":"https://openalex.org/I115752224","display_name":"University of Insubria","ror":"https://ror.org/00s409261","country_code":"IT","type":"education","lineage":["https://openalex.org/I115752224"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Pamela Pilutti","raw_affiliation_strings":["Department of Structural and Functional Biology, QSAR and Environmental Chemistry Research Unit, University of Insubria, via Dunant 3, 21100 Varese, Italy"],"affiliations":[{"raw_affiliation_string":"Department of Structural and Functional Biology, QSAR and Environmental Chemistry Research Unit, University of Insubria, via Dunant 3, 21100 Varese, Italy","institution_ids":["https://openalex.org/I115752224"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5051300692","display_name":"Ester Papa","orcid":"https://orcid.org/0000-0002-0041-556X"},"institutions":[{"id":"https://openalex.org/I115752224","display_name":"University of Insubria","ror":"https://ror.org/00s409261","country_code":"IT","type":"education","lineage":["https://openalex.org/I115752224"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Ester Papa","raw_affiliation_strings":["Department of Structural and Functional Biology, QSAR and Environmental Chemistry Research Unit, University of Insubria, via Dunant 3, 21100 Varese, Italy"],"affiliations":[{"raw_affiliation_string":"Department of Structural and Functional Biology, QSAR and Environmental Chemistry Research Unit, University of Insubria, via Dunant 3, 21100 Varese, Italy","institution_ids":["https://openalex.org/I115752224"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5037756450"],"corresponding_institution_ids":["https://openalex.org/I115752224"],"apc_list":null,"apc_paid":null,"fwci":11.7422,"has_fulltext":false,"cited_by_count":210,"citation_normalized_percentile":{"value":0.99208369,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":91,"max":100},"biblio":{"volume":"44","issue":"5","first_page":"1794","last_page":"1802"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13180","display_name":"Chemistry and Chemical Engineering","score":0.9805999994277954,"subfield":{"id":"https://openalex.org/subfields/2304","display_name":"Environmental Chemistry"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T13180","display_name":"Chemistry and Chemical Engineering","score":0.9805999994277954,"subfield":{"id":"https://openalex.org/subfields/2304","display_name":"Environmental Chemistry"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T14249","display_name":"Water Quality Monitoring and Analysis","score":0.963100016117096,"subfield":{"id":"https://openalex.org/subfields/2311","display_name":"Industrial and Manufacturing Engineering"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10075","display_name":"Atmospheric chemistry and aerosols","score":0.9526000022888184,"subfield":{"id":"https://openalex.org/subfields/1902","display_name":"Atmospheric Science"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.9048714637756348},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.6441256403923035},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.5674479007720947},{"id":"https://openalex.org/keywords/training-set","display_name":"Training set","score":0.5427795052528381},{"id":"https://openalex.org/keywords/linear-regression","display_name":"Linear regression","score":0.5227116346359253},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.5134688019752502},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4788658320903778},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.47460001707077026},{"id":"https://openalex.org/keywords/selection","display_name":"Selection (genetic algorithm)","score":0.46091797947883606},{"id":"https://openalex.org/keywords/applicability-domain","display_name":"Applicability domain","score":0.43670251965522766},{"id":"https://openalex.org/keywords/cross-validation","display_name":"Cross-validation","score":0.4309070110321045},{"id":"https://openalex.org/keywords/variable","display_name":"Variable (mathematics)","score":0.42774009704589844},{"id":"https://openalex.org/keywords/predictive-modelling","display_name":"Predictive modelling","score":0.42326152324676514},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.35770949721336365},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3498600125312805},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.34701937437057495},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.34204035997390747},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2502717971801758}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.9048714637756348},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.6441256403923035},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.5674479007720947},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.5427795052528381},{"id":"https://openalex.org/C48921125","wikidata":"https://www.wikidata.org/wiki/Q10861030","display_name":"Linear regression","level":2,"score":0.5227116346359253},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.5134688019752502},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4788658320903778},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.47460001707077026},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.46091797947883606},{"id":"https://openalex.org/C107908354","wikidata":"https://www.wikidata.org/wiki/Q4781456","display_name":"Applicability domain","level":3,"score":0.43670251965522766},{"id":"https://openalex.org/C27181475","wikidata":"https://www.wikidata.org/wiki/Q541014","display_name":"Cross-validation","level":2,"score":0.4309070110321045},{"id":"https://openalex.org/C182365436","wikidata":"https://www.wikidata.org/wiki/Q50701","display_name":"Variable (mathematics)","level":2,"score":0.42774009704589844},{"id":"https://openalex.org/C45804977","wikidata":"https://www.wikidata.org/wiki/Q7239673","display_name":"Predictive modelling","level":2,"score":0.42326152324676514},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.35770949721336365},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3498600125312805},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.34701937437057495},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.34204035997390747},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2502717971801758},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1021/ci049923u","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci049923u","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Chemical Information and Computer Sciences","raw_type":"journal-article"},{"id":"pmid:15446838","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/15446838","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,"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":"Journal of chemical information and computer sciences","raw_type":null},{"id":"pmh:oai:irinsubria.uninsubria.it:11383/1492019","is_oa":false,"landing_page_url":"http://hdl.handle.net/11383/1492019","pdf_url":null,"source":{"id":"https://openalex.org/S4377196351","display_name":"IrInSubria (University of Insubria)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I115752224","host_organization_name":"University of Insubria","host_organization_lineage":["https://openalex.org/I115752224"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation","score":0.6700000166893005}],"awards":[],"funders":[{"id":"https://openalex.org/F4320323281","display_name":"Universit\u00e0 degli Studi dell'Insubria","ror":"https://ror.org/00s409261"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":36,"referenced_works":["https://openalex.org/W106879616","https://openalex.org/W416189792","https://openalex.org/W563360778","https://openalex.org/W1545231783","https://openalex.org/W1571439140","https://openalex.org/W1966715677","https://openalex.org/W1972251822","https://openalex.org/W1984504135","https://openalex.org/W2000975593","https://openalex.org/W2004708039","https://openalex.org/W2015782772","https://openalex.org/W2015870870","https://openalex.org/W2019966295","https://openalex.org/W2022400681","https://openalex.org/W2031895393","https://openalex.org/W2033872649","https://openalex.org/W2036384029","https://openalex.org/W2040389962","https://openalex.org/W2043076340","https://openalex.org/W2044261708","https://openalex.org/W2045295167","https://openalex.org/W2046653925","https://openalex.org/W2054653398","https://openalex.org/W2060907307","https://openalex.org/W2073876332","https://openalex.org/W2074447757","https://openalex.org/W2074681440","https://openalex.org/W2083425072","https://openalex.org/W2086190989","https://openalex.org/W2087661061","https://openalex.org/W2092958760","https://openalex.org/W2107842672","https://openalex.org/W2127644822","https://openalex.org/W2164640330","https://openalex.org/W2999197824","https://openalex.org/W4233105205"],"related_works":["https://openalex.org/W2577224147","https://openalex.org/W4353049675","https://openalex.org/W2985233215","https://openalex.org/W1971887369","https://openalex.org/W2100523380","https://openalex.org/W2019526580","https://openalex.org/W2388825802","https://openalex.org/W2060738338","https://openalex.org/W2356998416","https://openalex.org/W2111190386"],"abstract_inverted_index":{"The":[0,18,41],"rate":[1],"constant":[2],"for":[3,45,96],"hydroxyl":[4],"radical":[5],"tropospheric":[6],"degradation":[7],"of":[8,28],"460":[9],"heterogeneous":[10],"organic":[11],"compounds":[12],"is":[13,23,86],"predicted":[14],"by":[15,33,47,101],"QSAR":[16,94],"modeling.":[17],"applied":[19,70],"Multiple":[20],"Linear":[21],"Regression":[22],"based":[24],"on":[25],"a":[26,92],"variety":[27],"theoretical":[29],"molecular":[30],"descriptors,":[31],"selected":[32],"the":[34,54,72,78,87],"Genetic":[35],"Algorithms-Variable":[36],"Subset":[37],"Selection":[38],"(GA-VSS)":[39],"procedure.":[40],"models":[42,106],"were":[43,69],"validated":[44],"predictivity":[46],"both":[48],"internal":[49],"and":[50,63],"external":[51,55,84],"validation.":[52],"For":[53],"validation":[56,85],"two":[57,79],"splitting":[58],"approaches,":[59],"D-optimal":[60],"Experimental":[61],"Design":[62],"Kohonen":[64],"Artificial":[65],"Neural":[66],"Networks":[67],"(K-ANN),":[68],"to":[71,76,90],"original":[73],"data":[74,100],"set":[75],"compare":[77],"methodologies.":[80],"We":[81],"emphasize":[82],"that":[83],"only":[88],"way":[89],"establish":[91],"reliable":[93],"model":[95],"predictive":[97],"purposes.":[98],"Predicted":[99],"consensus":[102],"modeling":[103],"from":[104],"different":[105],"are":[107],"also":[108],"proposed.":[109]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":8},{"year":2019,"cited_by_count":9},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":9},{"year":2015,"cited_by_count":14},{"year":2014,"cited_by_count":15},{"year":2013,"cited_by_count":17},{"year":2012,"cited_by_count":13}],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}