{"id":"https://openalex.org/W2021415169","doi":"https://doi.org/10.1021/ci0341666","title":"A Simple QSPR Model for Predicting Soil Sorption Coefficients of Polar and Nonpolar Organic Compounds from Molecular Formula","display_name":"A Simple QSPR Model for Predicting Soil Sorption Coefficients of Polar and Nonpolar Organic Compounds from Molecular Formula","publication_year":2003,"publication_date":"2003-10-03","ids":{"openalex":"https://openalex.org/W2021415169","doi":"https://doi.org/10.1021/ci0341666","mag":"2021415169","pmid":"https://pubmed.ncbi.nlm.nih.gov/14632442"},"language":"en","primary_location":{"id":"doi:10.1021/ci0341666","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0341666","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":true,"oa_status":"green","oa_url":"http://hdl.handle.net/10533/174220","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5004403240","display_name":"Eduardo J. Delgado","orcid":"https://orcid.org/0000-0002-8468-3835"},"institutions":[{"id":"https://openalex.org/I172787465","display_name":"University of Concepci\u00f3n","ror":"https://ror.org/0460jpj73","country_code":"CL","type":"education","lineage":["https://openalex.org/I172787465"]}],"countries":["CL"],"is_corresponding":true,"raw_author_name":"Eduardo J. Delgado","raw_affiliation_strings":["Theoretical and Computational Chemistry Group (QTC), Faculty of Chemical Sciences, Universidad de Concepci\u00f3n, Concepci\u00f3n, Chile"],"affiliations":[{"raw_affiliation_string":"Theoretical and Computational Chemistry Group (QTC), Faculty of Chemical Sciences, Universidad de Concepci\u00f3n, Concepci\u00f3n, Chile","institution_ids":["https://openalex.org/I172787465"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010990969","display_name":"Joel B. Alderete","orcid":"https://orcid.org/0000-0001-5880-6371"},"institutions":[{"id":"https://openalex.org/I172787465","display_name":"University of Concepci\u00f3n","ror":"https://ror.org/0460jpj73","country_code":"CL","type":"education","lineage":["https://openalex.org/I172787465"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"Joel B. Alderete","raw_affiliation_strings":["Theoretical and Computational Chemistry Group (QTC), Faculty of Chemical Sciences, Universidad de Concepci\u00f3n, Concepci\u00f3n, Chile"],"affiliations":[{"raw_affiliation_string":"Theoretical and Computational Chemistry Group (QTC), Faculty of Chemical Sciences, Universidad de Concepci\u00f3n, Concepci\u00f3n, Chile","institution_ids":["https://openalex.org/I172787465"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5078205007","display_name":"Gonzalo A. Ja\u00f1a","orcid":"https://orcid.org/0000-0001-7337-2946"},"institutions":[{"id":"https://openalex.org/I172787465","display_name":"University of Concepci\u00f3n","ror":"https://ror.org/0460jpj73","country_code":"CL","type":"education","lineage":["https://openalex.org/I172787465"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"Gonzalo A. Ja\u00f1a","raw_affiliation_strings":["Theoretical and Computational Chemistry Group (QTC), Faculty of Chemical Sciences, Universidad de Concepci\u00f3n, Concepci\u00f3n, Chile"],"affiliations":[{"raw_affiliation_string":"Theoretical and Computational Chemistry Group (QTC), Faculty of Chemical Sciences, Universidad de Concepci\u00f3n, Concepci\u00f3n, Chile","institution_ids":["https://openalex.org/I172787465"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5004403240"],"corresponding_institution_ids":["https://openalex.org/I172787465"],"apc_list":null,"apc_paid":null,"fwci":0.8681,"has_fulltext":false,"cited_by_count":16,"citation_normalized_percentile":{"value":0.6906416,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"43","issue":"6","first_page":"1928","last_page":"1932"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10122","display_name":"Toxic Organic Pollutants Impact","score":0.9950000047683716,"subfield":{"id":"https://openalex.org/subfields/2307","display_name":"Health, Toxicology and Mutagenesis"},"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/T10122","display_name":"Toxic Organic Pollutants Impact","score":0.9950000047683716,"subfield":{"id":"https://openalex.org/subfields/2307","display_name":"Health, Toxicology and Mutagenesis"},"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9925000071525574,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11180","display_name":"Pesticide and Herbicide Environmental Studies","score":0.991100013256073,"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/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.8294296860694885},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.7193444967269897},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6446302533149719},{"id":"https://openalex.org/keywords/logarithm","display_name":"Logarithm","score":0.6244031190872192},{"id":"https://openalex.org/keywords/partition-coefficient","display_name":"Partition coefficient","score":0.6034117937088013},{"id":"https://openalex.org/keywords/correlation-coefficient","display_name":"Correlation coefficient","score":0.597551703453064},{"id":"https://openalex.org/keywords/benzene","display_name":"Benzene","score":0.5937663912773132},{"id":"https://openalex.org/keywords/sorption","display_name":"Sorption","score":0.48361578583717346},{"id":"https://openalex.org/keywords/polar","display_name":"Polar","score":0.46262192726135254},{"id":"https://openalex.org/keywords/benzene-derivatives","display_name":"Benzene derivatives","score":0.44204604625701904},{"id":"https://openalex.org/keywords/quantum-chemistry","display_name":"Quantum chemistry","score":0.4107188880443573},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.40341466665267944},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.3633430600166321},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.33406585454940796},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.30844834446907043},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.14678508043289185},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.11844480037689209},{"id":"https://openalex.org/keywords/adsorption","display_name":"Adsorption","score":0.08564004302024841},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.08042240142822266}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.8294296860694885},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.7193444967269897},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6446302533149719},{"id":"https://openalex.org/C39927690","wikidata":"https://www.wikidata.org/wiki/Q11197","display_name":"Logarithm","level":2,"score":0.6244031190872192},{"id":"https://openalex.org/C192552737","wikidata":"https://www.wikidata.org/wiki/Q898797","display_name":"Partition coefficient","level":2,"score":0.6034117937088013},{"id":"https://openalex.org/C2780092901","wikidata":"https://www.wikidata.org/wiki/Q3433612","display_name":"Correlation coefficient","level":2,"score":0.597551703453064},{"id":"https://openalex.org/C2777691172","wikidata":"https://www.wikidata.org/wiki/Q2270","display_name":"Benzene","level":2,"score":0.5937663912773132},{"id":"https://openalex.org/C58445606","wikidata":"https://www.wikidata.org/wiki/Q898533","display_name":"Sorption","level":3,"score":0.48361578583717346},{"id":"https://openalex.org/C29705727","wikidata":"https://www.wikidata.org/wiki/Q294562","display_name":"Polar","level":2,"score":0.46262192726135254},{"id":"https://openalex.org/C2992453875","wikidata":"https://www.wikidata.org/wiki/Q2270","display_name":"Benzene derivatives","level":4,"score":0.44204604625701904},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.4107188880443573},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.40341466665267944},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3633430600166321},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.33406585454940796},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.30844834446907043},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.14678508043289185},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.11844480037689209},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.08564004302024841},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.08042240142822266},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C114373084","wikidata":"https://www.wikidata.org/wiki/Q273499","display_name":"Chemical synthesis","level":3,"score":0.0},{"id":"https://openalex.org/C93275456","wikidata":"https://www.wikidata.org/wiki/Q756449","display_name":"Supramolecular chemistry","level":3,"score":0.0},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0},{"id":"https://openalex.org/C1276947","wikidata":"https://www.wikidata.org/wiki/Q333","display_name":"Astronomy","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1021/ci0341666","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0341666","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:14632442","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/14632442","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:localhost:10533/174220","is_oa":true,"landing_page_url":"http://hdl.handle.net/10533/174220","pdf_url":null,"source":{"id":"https://openalex.org/S4306402641","display_name":"LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Cient\u00edficas)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4383465926","host_organization_name":"LA Referencia","host_organization_lineage":["https://openalex.org/I4383465926"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:americanae.aecid.es:3269967","is_oa":true,"landing_page_url":"http://americanae.aecid.es/americanae/es/registros/registro.do?tipoRegistro=MTD&idBib=3269967","pdf_url":null,"source":{"id":"https://openalex.org/S4306400786","display_name":"Americanae (AECID Library)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"pmh:oai:localhost:10533/174220","is_oa":true,"landing_page_url":"http://hdl.handle.net/10533/174220","pdf_url":null,"source":{"id":"https://openalex.org/S4306402641","display_name":"LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Cient\u00edficas)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4383465926","host_organization_name":"LA Referencia","host_organization_lineage":["https://openalex.org/I4383465926"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES","raw_type":"info:eu-repo/semantics/article"},"sustainable_development_goals":[{"display_name":"Life in Land","score":0.7400000095367432,"id":"https://metadata.un.org/sdg/15"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":14,"referenced_works":["https://openalex.org/W637575904","https://openalex.org/W1591353209","https://openalex.org/W1973404548","https://openalex.org/W1978643664","https://openalex.org/W1989631697","https://openalex.org/W2007311990","https://openalex.org/W2017729417","https://openalex.org/W2025150226","https://openalex.org/W2028140750","https://openalex.org/W2055531074","https://openalex.org/W2066929637","https://openalex.org/W2071570174","https://openalex.org/W2151229658","https://openalex.org/W2156637645"],"related_works":["https://openalex.org/W2148009427","https://openalex.org/W1518515965","https://openalex.org/W1978931025","https://openalex.org/W3159291941","https://openalex.org/W2063120953","https://openalex.org/W2753230657","https://openalex.org/W2165637039","https://openalex.org/W2026843845","https://openalex.org/W2889092195","https://openalex.org/W2004134706"],"abstract_inverted_index":{"A":[0],"quantitative":[1],"structure-property":[2],"relationship":[3],"(QSPR)":[4],"model":[5,88,109,124],"is":[6,89,125,146],"developed":[7],"to":[8,44,127],"predict":[9],"the":[10,13,101,108,115,123],"logarithm":[11],"of":[12,17,58,64,78,85,95],"soil":[14],"sorption":[15],"coefficient":[16,77],"82":[18],"organic":[19],"compounds.":[20],"The":[21,48,87,104],"data":[22],"set":[23,94],"contains":[24],"polar":[25],"and":[26,32,67],"nonpolar,":[27],"saturated,":[28],"unsaturated,":[29],"aliphatic,":[30],"aromatic,":[31],"polycyclic":[33],"aromatic":[34],"compounds":[35,97],"covering":[36],"a":[37,74,81],"log":[38,46,71],"K(oc)":[39,72],"range":[40],"from":[41,114],"about":[42],"1":[43],"6":[45],"units.":[47],"best":[49],"correlation":[50,76],"equation,":[51],"containing":[52],"only":[53],"five":[54],"constitutional":[55],"descriptors":[56,105],"(number":[57],"benzene":[59],"rings,":[60],"molecular":[61,116],"weight,":[62],"number":[63],"N,":[65],"O,":[66],"S":[68],"atoms),":[69],"predicts":[70],"with":[73,91,132],"squared":[75],"0.94,":[79],"having":[80],"standard":[82],"deviation,":[83],"s,":[84],"0.33.":[86],"validated":[90],"an":[92],"external":[93],"43":[96],"not":[98],"included":[99],"in":[100,107,135],"training":[102],"set.":[103],"involved":[106],"can":[110],"be":[111],"obtained":[112],"easily":[113],"formula":[117],"without":[118],"any":[119],"further":[120],"calculation;":[121],"therefore,":[122],"ready":[126],"use":[128],"by":[129],"environmental":[130],"scientists":[131],"no":[133,144],"background":[134],"quantum":[136],"chemistry":[137],"or":[138,142],"chemical":[139],"graph":[140],"theory":[141],"when":[143],"software":[145],"available.":[147]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2018,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
