{"id":"https://openalex.org/W2012608899","doi":"https://doi.org/10.1021/ci300289b","title":"Combinatorial \u00d7 Computational \u00d7 Cheminformatics (C<sup>3</sup>) Approach to Characterization of Congeneric Libraries of Organic Pollutants","display_name":"Combinatorial \u00d7 Computational \u00d7 Cheminformatics (C<sup>3</sup>) Approach to Characterization of Congeneric Libraries of Organic Pollutants","publication_year":2012,"publication_date":"2012-10-04","ids":{"openalex":"https://openalex.org/W2012608899","doi":"https://doi.org/10.1021/ci300289b","mag":"2012608899","pmid":"https://pubmed.ncbi.nlm.nih.gov/23036090"},"language":"en","primary_location":{"id":"doi:10.1021/ci300289b","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci300289b","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"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 Modeling","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/A5025136478","display_name":"Maciej Hara\u0144czyk","orcid":"https://orcid.org/0000-0001-7146-9568"},"institutions":[{"id":"https://openalex.org/I148283060","display_name":"Lawrence Berkeley National Laboratory","ror":"https://ror.org/02jbv0t02","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I148283060","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Maciej Haranczyk","raw_affiliation_strings":["Computational\rResearch Division, Lawrence Berkeley National Laboratory, One Cyclotron\rRoad, Mail Stop 50F-1650, Berkeley, California 94720-8139, United\rStates","Computational#R#Research Division, Lawrence Berkeley National Laboratory, One Cyclotron#R#Road, Mail Stop 50F-1650, Berkeley, California 94720-8139, United#R#States"],"affiliations":[{"raw_affiliation_string":"Computational\rResearch Division, Lawrence Berkeley National Laboratory, One Cyclotron\rRoad, Mail Stop 50F-1650, Berkeley, California 94720-8139, United\rStates","institution_ids":["https://openalex.org/I148283060"]},{"raw_affiliation_string":"Computational#R#Research Division, Lawrence Berkeley National Laboratory, One Cyclotron#R#Road, Mail Stop 50F-1650, Berkeley, California 94720-8139, United#R#States","institution_ids":["https://openalex.org/I148283060"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074036732","display_name":"Piotr Urbaszek","orcid":null},"institutions":[{"id":"https://openalex.org/I40413290","display_name":"University of Gda\u0144sk","ror":"https://ror.org/011dv8m48","country_code":"PL","type":"education","lineage":["https://openalex.org/I40413290"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Piotr Urbaszek","raw_affiliation_strings":["Laboratory of Environmental\rChemometrics, Department of Chemistry, University of Gda\u0144sk, Sobieskiego 18/19, 80-952 Gda\u0144sk,\rPoland"],"affiliations":[{"raw_affiliation_string":"Laboratory of Environmental\rChemometrics, Department of Chemistry, University of Gda\u0144sk, Sobieskiego 18/19, 80-952 Gda\u0144sk,\rPoland","institution_ids":["https://openalex.org/I40413290"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056131016","display_name":"Esmond Ng","orcid":"https://orcid.org/0000-0002-4535-6348"},"institutions":[{"id":"https://openalex.org/I148283060","display_name":"Lawrence Berkeley National Laboratory","ror":"https://ror.org/02jbv0t02","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I148283060","https://openalex.org/I39565521"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Esmond G. Ng","raw_affiliation_strings":["Computational\rResearch Division, Lawrence Berkeley National Laboratory, One Cyclotron\rRoad, Mail Stop 50F-1650, Berkeley, California 94720-8139, United\rStates","Computational#R#Research Division, Lawrence Berkeley National Laboratory, One Cyclotron#R#Road, Mail Stop 50F-1650, Berkeley, California 94720-8139, United#R#States"],"affiliations":[{"raw_affiliation_string":"Computational\rResearch Division, Lawrence Berkeley National Laboratory, One Cyclotron\rRoad, Mail Stop 50F-1650, Berkeley, California 94720-8139, United\rStates","institution_ids":["https://openalex.org/I148283060"]},{"raw_affiliation_string":"Computational#R#Research Division, Lawrence Berkeley National Laboratory, One Cyclotron#R#Road, Mail Stop 50F-1650, Berkeley, California 94720-8139, United#R#States","institution_ids":["https://openalex.org/I148283060"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5029689432","display_name":"Tomasz Puzyn","orcid":"https://orcid.org/0000-0003-0449-8339"},"institutions":[{"id":"https://openalex.org/I40413290","display_name":"University of Gda\u0144sk","ror":"https://ror.org/011dv8m48","country_code":"PL","type":"education","lineage":["https://openalex.org/I40413290"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Tomasz Puzyn","raw_affiliation_strings":["Laboratory of Environmental\rChemometrics, Department of Chemistry, University of Gda\u0144sk, Sobieskiego 18/19, 80-952 Gda\u0144sk,\rPoland"],"affiliations":[{"raw_affiliation_string":"Laboratory of Environmental\rChemometrics, Department of Chemistry, University of Gda\u0144sk, Sobieskiego 18/19, 80-952 Gda\u0144sk,\rPoland","institution_ids":["https://openalex.org/I40413290"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5025136478"],"corresponding_institution_ids":["https://openalex.org/I148283060"],"apc_list":null,"apc_paid":null,"fwci":1.3478,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.80455202,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"52","issue":"11","first_page":"2902","last_page":"2909"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9969000220298767,"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"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9969000220298767,"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/T13180","display_name":"Chemistry and Chemical Engineering","score":0.9936000108718872,"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/T13297","display_name":"History and advancements in chemistry","score":0.992900013923645,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.9779871702194214},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.6916100382804871},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.5698601007461548},{"id":"https://openalex.org/keywords/characterization","display_name":"Characterization (materials science)","score":0.5459306836128235},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5016617774963379},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4574950635433197},{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.4539203643798828},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.40792039036750793},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.3907110095024109},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.24084416031837463},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.17226362228393555},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.16381388902664185},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.12040519714355469}],"concepts":[{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.9779871702194214},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.6916100382804871},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.5698601007461548},{"id":"https://openalex.org/C2780841128","wikidata":"https://www.wikidata.org/wiki/Q5073781","display_name":"Characterization (materials science)","level":2,"score":0.5459306836128235},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5016617774963379},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4574950635433197},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.4539203643798828},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.40792039036750793},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3907110095024109},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.24084416031837463},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.17226362228393555},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.16381388902664185},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.12040519714355469}],"mesh":[{"descriptor_ui":"D004784","descriptor_name":"Environmental Monitoring","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004784","descriptor_name":"Environmental Monitoring","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004784","descriptor_name":"Environmental Monitoring","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004785","descriptor_name":"Environmental Pollutants","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D004785","descriptor_name":"Environmental Pollutants","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D004785","descriptor_name":"Environmental Pollutants","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D004785","descriptor_name":"Environmental Pollutants","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004785","descriptor_name":"Environmental Pollutants","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004785","descriptor_name":"Environmental Pollutants","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006842","descriptor_name":"Hydrocarbons, Brominated","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D006842","descriptor_name":"Hydrocarbons, Brominated","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D006842","descriptor_name":"Hydrocarbons, Brominated","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D006842","descriptor_name":"Hydrocarbons, Brominated","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006842","descriptor_name":"Hydrocarbons, Brominated","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006842","descriptor_name":"Hydrocarbons, Brominated","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006843","descriptor_name":"Hydrocarbons, Chlorinated","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D006843","descriptor_name":"Hydrocarbons, Chlorinated","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D006843","descriptor_name":"Hydrocarbons, Chlorinated","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D006843","descriptor_name":"Hydrocarbons, Chlorinated","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006843","descriptor_name":"Hydrocarbons, Chlorinated","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006843","descriptor_name":"Hydrocarbons, Chlorinated","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":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci300289b","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci300289b","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"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 Modeling","raw_type":"journal-article"},{"id":"pmid:23036090","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23036090","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 modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Life in Land","score":0.5699999928474426,"id":"https://metadata.un.org/sdg/15"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":29,"referenced_works":["https://openalex.org/W1980094133","https://openalex.org/W1988636074","https://openalex.org/W1989460141","https://openalex.org/W1990142885","https://openalex.org/W2000670023","https://openalex.org/W2002320174","https://openalex.org/W2010253220","https://openalex.org/W2013065759","https://openalex.org/W2017422910","https://openalex.org/W2019488197","https://openalex.org/W2030231778","https://openalex.org/W2046323514","https://openalex.org/W2058268533","https://openalex.org/W2058660580","https://openalex.org/W2064755599","https://openalex.org/W2078609648","https://openalex.org/W2086411369","https://openalex.org/W2091310925","https://openalex.org/W2092681752","https://openalex.org/W2092927559","https://openalex.org/W2105722596","https://openalex.org/W2108970858","https://openalex.org/W2126359798","https://openalex.org/W2130995756","https://openalex.org/W2131244366","https://openalex.org/W2319912003","https://openalex.org/W2993973099","https://openalex.org/W4211165734","https://openalex.org/W4301194639"],"related_works":["https://openalex.org/W4387527744","https://openalex.org/W4283836736","https://openalex.org/W2123676318","https://openalex.org/W2148009427","https://openalex.org/W1518515965","https://openalex.org/W1978931025","https://openalex.org/W3159291941","https://openalex.org/W2063120953","https://openalex.org/W4385480455","https://openalex.org/W2753230657"],"abstract_inverted_index":{"Congeners":[0],"are":[1,10,22],"molecules":[2],"based":[3,201],"on":[4,202],"the":[5,13,34,66,112,124,162,183,207,211,231,245],"same":[6],"carbon":[7],"skeleton":[8],"but":[9],"different":[11],"by":[12,65,167,206],"number":[14],"of":[15,38,43,68,74,86,99,102,108,123,164,176,182,186,244],"substituents":[16],"and/or":[17],"a":[18,80,100,237],"substitution":[19],"pattern.":[20],"Examples":[21],"1-chloronaphthalene,":[23],"1,4-dichloronaphthalene,":[24],"and":[25,50,56,70,120,137,169,172,195,219],"1,3,8-trichloronaphthalene.":[26],"Various":[27],"persistent":[28],"organic":[29],"pollutants":[30],"(POPs)":[31],"exist":[32],"in":[33,127],"environment":[35],"as":[36,155,236],"families":[37,175],"congeners.":[39],"Very":[40],"large":[41,88],"numbers":[42],"possible":[44],"congeners":[45,190,221],"make":[46],"their":[47],"experimental":[48],"characterization":[49,107],"risk":[51],"assessment":[52],"unfeasible.":[53],"Computational":[54,149],"high-throughput":[55],"quantitative":[57],"structure-property":[58],"relationship":[59],"(QSPR)":[60],"modeling":[61,85],"has":[62],"been":[63],"limited":[64],"lack":[67],"tools":[69],"approaches":[71],"facilitating":[72],"analysis":[73,122,181],"such":[75],"POP":[76],"families.":[77],"We":[78,160],"present":[79],"comprehensive":[81],"approach":[82,92,144,166,233],"that":[83,191],"enables":[84],"extremely":[87],"congeneric":[89,174,250],"libraries.":[90],"The":[91,180],"involves":[93],"three":[94],"steps:":[95],"(1)":[96],"combinatorial":[97],"generation":[98],"library":[101],"congeners,":[103],"(2)":[104],"quantum":[105],"chemical":[106],"each":[109],"structure":[110],"at":[111],"PM6":[113],"semiempirical":[114],"level":[115],"to":[116,226],"obtain":[117],"molecular":[118,208],"descriptors,":[119],"(3)":[121],"information":[125],"generated":[126],"step":[128],"2.":[129],"In":[130],"steps":[131],"1-3,":[132],"we":[133],"employ":[134],"combinatorial,":[135],"computational,":[136],"cheminformatics":[138],"techniques,":[139],"respectively.":[140],"Therefore,":[141],"this":[142,165],"hybrid":[143],"is":[145],"named":[146],"\"Combinatorial":[147],"\u00d7":[148,150],"Cheminformatics\",":[151],"or":[152],"just":[153],"abbreviated":[154],"C(3)":[156,232],"(or":[157],"C-cubed)":[158],"approach.":[159],"demonstrate":[161],"usefulness":[163],"generating":[168],"characterizing":[170],"Br-":[171],"Cl-substituted":[173],"23":[177],"typical":[178],"POPs.":[179],"resulting":[184],"set":[185],"1":[187],"840":[188],"951":[189],"includes":[192],"Cl-,":[193],"Br-,":[194],"mixed":[196,227],"Br/Cl-substituted":[197,228],"species,":[198],"proves":[199],"that,":[200],"structural":[203,241],"similarities":[204],"defined":[205],"descriptors'":[209],"values,":[210],"existing":[212,246],"QSPR":[213,247],"models":[214,248],"developed":[215],"originally":[216],"for":[217,239,249],"Cl-":[218],"Br-substituted":[220],"can":[222],"be":[223],"applied":[224],"also":[225],"ones.":[229],"Thus,":[230],"may":[234],"serve":[235],"tool":[238],"exploring":[240],"applicability":[242],"domains":[243],"sets.":[251]},"counts_by_year":[{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2016-06-24T00:00:00"}