{"id":"https://openalex.org/W1995892465","doi":"https://doi.org/10.1021/ci00009a013","title":"Estimation of aqueous solubility of organic molecules by the group contribution approach. Application to the study of biodegradation","display_name":"Estimation of aqueous solubility of organic molecules by the group contribution approach. Application to the study of biodegradation","publication_year":1992,"publication_date":"1992-09-01","ids":{"openalex":"https://openalex.org/W1995892465","doi":"https://doi.org/10.1021/ci00009a013","mag":"1995892465","pmid":"https://pubmed.ncbi.nlm.nih.gov/1400663"},"language":"en","primary_location":{"id":"doi:10.1021/ci00009a013","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci00009a013","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/A5111595562","display_name":"Gilles Klopman","orcid":null},"institutions":[{"id":"https://openalex.org/I58956616","display_name":"Case Western Reserve University","ror":"https://ror.org/051fd9666","country_code":"US","type":"education","lineage":["https://openalex.org/I58956616"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Gilles Klopman","raw_affiliation_strings":["Department of Chemistry, Case Western Reserve University, Cleveland, Ohio 44106-7078","Department of Chemistry, Case Western Reserve University, Cleveland, Ohio, 44106-7078"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Case Western Reserve University, Cleveland, Ohio 44106-7078","institution_ids":["https://openalex.org/I58956616"]},{"raw_affiliation_string":"Department of Chemistry, Case Western Reserve University, Cleveland, Ohio, 44106-7078","institution_ids":["https://openalex.org/I58956616"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073754378","display_name":"Shaomeng Wang","orcid":"https://orcid.org/0000-0002-8782-6950"},"institutions":[{"id":"https://openalex.org/I58956616","display_name":"Case Western Reserve University","ror":"https://ror.org/051fd9666","country_code":"US","type":"education","lineage":["https://openalex.org/I58956616"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Shaomeng Wang","raw_affiliation_strings":["Case Western Reserve University ,"],"affiliations":[{"raw_affiliation_string":"Case Western Reserve University ,","institution_ids":["https://openalex.org/I58956616"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5084602032","display_name":"Donald M. Balthasar","orcid":null},"institutions":[{"id":"https://openalex.org/I58956616","display_name":"Case Western Reserve University","ror":"https://ror.org/051fd9666","country_code":"US","type":"education","lineage":["https://openalex.org/I58956616"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"D. M. Balthasar","raw_affiliation_strings":["Case Western Reserve University ,"],"affiliations":[{"raw_affiliation_string":"Case Western Reserve University ,","institution_ids":["https://openalex.org/I58956616"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5111595562"],"corresponding_institution_ids":["https://openalex.org/I58956616"],"apc_list":null,"apc_paid":null,"fwci":4.7897,"has_fulltext":false,"cited_by_count":167,"citation_normalized_percentile":{"value":0.9533503,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":98},"biblio":{"volume":"32","issue":"5","first_page":"474","last_page":"482"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10419","display_name":"Pharmaceutical and Antibiotic Environmental Impacts","score":0.9251000285148621,"subfield":{"id":"https://openalex.org/subfields/2310","display_name":"Pollution"},"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/T10419","display_name":"Pharmaceutical and Antibiotic Environmental Impacts","score":0.9251000285148621,"subfield":{"id":"https://openalex.org/subfields/2310","display_name":"Pollution"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/solubility","display_name":"Solubility","score":0.874255895614624},{"id":"https://openalex.org/keywords/biodegradation","display_name":"Biodegradation","score":0.7182942032814026},{"id":"https://openalex.org/keywords/aqueous-solution","display_name":"Aqueous solution","score":0.6633327007293701},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4864951968193054},{"id":"https://openalex.org/keywords/group-contribution-method","display_name":"Group contribution method","score":0.4836603105068207},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.39458364248275757},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3364694118499756},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3245723247528076},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.22448134422302246},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.11349251866340637},{"id":"https://openalex.org/keywords/phase-equilibrium","display_name":"Phase equilibrium","score":0.08687564730644226}],"concepts":[{"id":"https://openalex.org/C155574463","wikidata":"https://www.wikidata.org/wiki/Q170731","display_name":"Solubility","level":2,"score":0.874255895614624},{"id":"https://openalex.org/C157021035","wikidata":"https://www.wikidata.org/wiki/Q696715","display_name":"Biodegradation","level":2,"score":0.7182942032814026},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.6633327007293701},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4864951968193054},{"id":"https://openalex.org/C142204130","wikidata":"https://www.wikidata.org/wiki/Q1551016","display_name":"Group contribution method","level":4,"score":0.4836603105068207},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.39458364248275757},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3364694118499756},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3245723247528076},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.22448134422302246},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.11349251866340637},{"id":"https://openalex.org/C2986159531","wikidata":"https://www.wikidata.org/wiki/Q752412","display_name":"Phase equilibrium","level":3,"score":0.08687564730644226},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C44280652","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Phase (matter)","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D001673","descriptor_name":"Biodegradation, Environmental","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001673","descriptor_name":"Biodegradation, Environmental","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001673","descriptor_name":"Biodegradation, Environmental","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002625","descriptor_name":"Chemistry, Organic","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D002625","descriptor_name":"Chemistry, Organic","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D002625","descriptor_name":"Chemistry, Organic","qualifier_ui":"Q000379","qualifier_name":"methods","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":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci00009a013","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci00009a013","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:1400663","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/1400663","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}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/6","score":0.8500000238418579,"display_name":"Clean water and sanitation"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W3150851457","https://openalex.org/W3006534613","https://openalex.org/W2972590550","https://openalex.org/W2077174545","https://openalex.org/W2413403697","https://openalex.org/W2031529581","https://openalex.org/W2127573273","https://openalex.org/W3145333455","https://openalex.org/W2021479091","https://openalex.org/W1981296480"],"abstract_inverted_index":{"A":[0,162],"reliable":[1],"and":[2,66,75,87,131,173,259],"generally":[3],"applicable":[4],"aqueous":[5,213],"solubility":[6,99,190,194,214,226,258,279],"estimation":[7,160,215],"method":[8],"for":[9,68,81,101,207,209],"organic":[10,197],"compounds":[11,103,122,141,238],"based":[12,26,164,274],"on":[13,27,165,177,276],"a":[14,35,42,124,143,178,200,248],"group":[15],"contribution":[16],"approach":[17,167],"has":[18,34,41,168,262],"been":[19,24,54,169,263],"developed.":[20],"Two":[21],"models":[22,52,94,151,216],"have":[23,53],"established":[25],"two":[28,51],"different":[29],"sets":[30],"of":[31,49,120,191,195,235,253,270],"parameters.":[32],"One":[33],"higher":[36],"accuracy,":[37],"while":[38],"the":[39,62,97,102,139,156,188,192,224,229,233,254,267],"other":[40],"more":[43,243],"general":[44],"applicability.":[45],"The":[46,181,251],"prediction":[47],"potentials":[48],"these":[50],"evaluated":[55],"through":[56],"cross-validation":[57,71],"experiments.":[58],"For":[59],"model":[60,82,112,132],"I,":[61],"mean":[63],"cross-validated":[64],"r2":[65],"SD":[67,125,144],"10":[69],"such":[70],"experiments":[72],"were":[73,85,242],"0.946":[74],"0.503":[76],"log":[77,89,129,148],"units,":[78,90],"respectively.":[79,91],"While":[80],"II,":[83],"they":[84],"0.953":[86],"0.546":[88],"Applying":[92,211],"our":[93,212],"to":[95,117,127,137,146,154,186,217,245],"estimate":[96,187],"water":[98,159,189,193,225,257],"values":[100],"in":[104,171],"an":[105],"independent":[106],"test":[107],"set,":[108],"we":[109,220],"found":[110,221],"that":[111,222],"I":[113],"can":[114,134,183],"be":[115,135,184],"applied":[116,136,185],"13":[118],"out":[119],"21":[121,140],"with":[123,142,199,239],"equal":[126,145],"0.58":[128],"unit":[130],"II":[133],"all":[138,155],"1.25":[147],"units.":[149],"Our":[150],"compare":[152],"favorably":[153],"current":[157],"available":[158],"methods.":[161],"program":[163,182],"this":[166],"written":[170],"FORTRAN77":[172],"is":[174],"currently":[175],"running":[176],"VAX/VMS":[179],"system.":[180],"any":[196],"chemical":[198],"good":[201,204],"or":[202],"fairly":[203],"accuracy":[205],"except":[206,208],"electrolytes.":[210],"biodegradation":[218,260,268],"studies,":[219],"although":[223],"was":[227],"not":[228],"sole":[230],"factor":[231],"controlling":[232],"rate":[234],"biodegradation,":[236],"ring":[237],"greater":[240],"solubilities":[241],"likely":[244],"biodegrade":[246],"at":[247],"faster":[249],"rate.":[250],"significance":[252],"relationship":[255],"between":[256],"activity":[261,269],"illustrated":[264],"by":[265],"predicting":[266],"27":[271],"new":[272],"chemicals":[273],"solely":[275],"their":[277],"estimated":[278],"values.":[280]},"counts_by_year":[{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":2},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":3}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}