{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T18:53:43Z","timestamp":1786992823583,"version":"build-2736575974"},"reference-count":48,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2017,1,1]],"date-time":"2017-01-01T00:00:00Z","timestamp":1483228800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2017,1,1]],"date-time":"2017-01-01T00:00:00Z","timestamp":1483228800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"}],"funder":[{"name":"Fundamental Research Funds","award":["JB2013146"],"award-info":[{"award-number":["JB2013146"]}]},{"name":"National Science & Technology Pillar Program","award":["2008BAC43B01"],"award-info":[{"award-number":["2008BAC43B01"]}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2017,1]]},"DOI":"10.1016\/j.jmgm.2016.10.012","type":"journal-article","created":{"date-parts":[[2016,10,21]],"date-time":"2016-10-21T13:49:31Z","timestamp":1477057771000},"page":"1-12","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":30,"special_numbering":"C","title":["Modification of polychlorinated phenols and evaluation of their toxicity, biodegradation and bioconcentration using three-dimensional quantitative structure\u2013activity relationship models"],"prefix":"10.1016","volume":"71","author":[{"given":"Lidan","family":"Tong","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lixin","family":"Guo","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaojun","family":"Lv","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yu","family":"Li","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"issue":"24","key":"10.1016\/j.jmgm.2016.10.012_bib0005","doi-asserted-by":"crossref","first-page":"6724","DOI":"10.1021\/es049665h","article-title":"Consensus kNN QSAR: a versatile method for predicting the estrogenic activity of organic compounds in silico. A comparative study with five estrogen receptors and a large, diverse set of ligands","volume":"38","author":"Asikainen Arja","year":"2005","journal-title":"Environ. Sci. Technol."},{"issue":"8","key":"10.1016\/j.jmgm.2016.10.012_bib0010","doi-asserted-by":"crossref","first-page":"887","DOI":"10.2174\/0929867053507315","article-title":"Simple coumarins and analogues in medicinal chemistry: occurrence, synthesis and biological activity","volume":"12","author":"Borges","year":"2005","journal-title":"Curr. Med. Chem."},{"issue":"6","key":"10.1016\/j.jmgm.2016.10.012_bib0015","doi-asserted-by":"crossref","first-page":"577","DOI":"10.1358\/dof.2002.027.06.856934","article-title":"Computer-aided drug design: the role of quantitative structure-property, structure-activity and structure-metabolism relationships (QSPR, QSRA, QSMR)","volume":"27","author":"Buchwald","year":"2002","journal-title":"Drugs Future"},{"key":"10.1016\/j.jmgm.2016.10.012_bib0020","doi-asserted-by":"crossref","first-page":"982","DOI":"10.1002\/jcc.540100804","article-title":"Validation of the general purpose tripos 5.2 force field","volume":"10","author":"Clark","year":"1989","journal-title":"J. Comput. Chemosphere"},{"issue":"10","key":"10.1016\/j.jmgm.2016.10.012_bib0025","doi-asserted-by":"crossref","first-page":"1201","DOI":"10.1016\/S0045-6535(02)00508-8","article-title":"Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis","volume":"49","author":"Cronin Mark","year":"2002","journal-title":"Chemosphere"},{"key":"10.1016\/j.jmgm.2016.10.012_bib0030","unstructured":"Development OFEC. Guidance document on the validation of (quantitative) structure-activity relationship [(Q)SAR] models[R]. OECD Environment Health and Safety Publications, Series on Testing and Assessment, No. 69, ENV\/JM\/MONO, vol. 2, OECD Paris, France (2007)."},{"issue":"8","key":"10.1016\/j.jmgm.2016.10.012_bib0035","doi-asserted-by":"crossref","first-page":"1771","DOI":"10.1897\/01-362","article-title":"Quantitative structure-activity relationships for predicting soil-sediment sorption coefficients for organic chemicals","volume":"22","author":"Doucette William","year":"2003","journal-title":"Environ. Toxicol. Chem."},{"issue":"17","key":"10.1016\/j.jmgm.2016.10.012_bib0040","doi-asserted-by":"crossref","first-page":"5876","DOI":"10.1016\/j.bmc.2006.05.027","article-title":"QSAR for non-nucleoside inhibitors of HIV-1 reverse transcriptase","volume":"14","author":"Duchowicz Pablo","year":"2006","journal-title":"Bioorg. Med. Chem."},{"issue":"2","key":"10.1016\/j.jmgm.2016.10.012_bib0045","doi-asserted-by":"crossref","first-page":"97","DOI":"10.1016\/j.chemolab.2007.08.006","article-title":"Prediction of aqueous toxicity for heterogeneous phenol derivatives by QSAR","volume":"90","author":"Duchowicz Pablo","year":"2008","journal-title":"Chemom. Intell. Lab. Syst."},{"key":"10.1016\/j.jmgm.2016.10.012_bib0050","doi-asserted-by":"crossref","first-page":"176","DOI":"10.1016\/j.ejmech.2014.02.057","article-title":"QSAR on antiproliferative naphthoquinones based on a conformation-independent approach","volume":"77","author":"Duchowicz Pablo","year":"2014","journal-title":"Eur. J. Med. Chem."},{"issue":"3","key":"10.1016\/j.jmgm.2016.10.012_bib0055","doi-asserted-by":"crossref","first-page":"248","DOI":"10.2174\/138920308784534005","article-title":"Recent advances in QSAR and their applications in predicting the activities of chemical molecules, peptides and proteins for drug design","volume":"9","author":"Du","year":"2008","journal-title":"Curr. Protein Pept. Sci."},{"issue":"7","key":"10.1016\/j.jmgm.2016.10.012_bib0060","doi-asserted-by":"crossref","first-page":"1225","DOI":"10.1016\/j.chemosphere.2007.12.011","article-title":"An evaluation of global QSAR models for the prediction of the toxicity of phenols to Tetrahymena pyriformis","volume":"71","author":"Enoch","year":"2008","journal-title":"Chemosphere"},{"issue":"6","key":"10.1016\/j.jmgm.2016.10.012_bib0065","doi-asserted-by":"crossref","first-page":"1181","DOI":"10.1016\/j.chemosphere.2007.10.018","article-title":"Levels and spatial distribution of chlorophenols-2,4-dichlorophenol,2,4,6-trichlorophenol, and pentachlorophenol in surface water of China","volume":"71","author":"Gao","year":"2007","journal-title":"Chemosphere"},{"key":"10.1016\/j.jmgm.2016.10.012_bib0070","doi-asserted-by":"crossref","first-page":"3219","DOI":"10.1016\/0040-4020(80)80168-2","article-title":"Iterative partial equalization of orbital electronegativity\u2014a rapid access to atomic charges","volume":"36","author":"Gasteiger","year":"1980","journal-title":"Tetrahedron"},{"key":"10.1016\/j.jmgm.2016.10.012_bib0075","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1016\/S1093-3263(01)00123-1","article-title":"Beware of q2!","volume":"20","author":"Golbraikh","year":"2002","journal-title":"J. Mol. Graphics Model."},{"issue":"10","key":"10.1016\/j.jmgm.2016.10.012_bib0080","doi-asserted-by":"crossref","first-page":"2560","DOI":"10.1021\/ci2002878","article-title":"Combined 3D-QSAR, molecular docking, and molecular dynamics study on piperazinyl-glutamate-pyridines\/pyrimidines as potent P2Y(12) antagonists for inhibition of platelet aggregation","volume":"51","author":"Ming","year":"2011","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.jmgm.2016.10.012_bib0085","doi-asserted-by":"crossref","first-page":"176","DOI":"10.1016\/j.talanta.2013.04.023","article-title":"Determination of chlorophenols in water by headspace solid phase microextraction ion mobility spectrometry (HS-SPME-IMS)","volume":"114","author":"Holopainen","year":"2013","journal-title":"Talanta"},{"issue":"22","key":"10.1016\/j.jmgm.2016.10.012_bib0090","doi-asserted-by":"crossref","first-page":"2653","DOI":"10.2174\/092986706778201558","article-title":"Recent advances in computational prediction of drug absorption and permeability in drug discovery","volume":"13","author":"Hou","year":"2006","journal-title":"Curr. Med. Chem."},{"key":"10.1016\/j.jmgm.2016.10.012_bib0095","first-page":"1","article-title":"Synthesis, antimicrobial evaluation and QSAR studies of gallic acid derivatives","author":"Khatkar","year":"2013","journal-title":"Arab. J. Chem."},{"issue":"12","key":"10.1016\/j.jmgm.2016.10.012_bib0100","doi-asserted-by":"crossref","first-page":"4471","DOI":"10.1021\/es0627693","article-title":"Screening method for ecotoxicological hazard assessment of 42 pharmaceuticals considering human metabolism and excretory routes","volume":"41","author":"Lienert","year":"2007","journal-title":"Environ. Sci. Technol."},{"key":"10.1016\/j.jmgm.2016.10.012_bib0105","doi-asserted-by":"crossref","first-page":"220","DOI":"10.1016\/j.chemosphere.2013.09.002","article-title":"Genotoxicity of quinolones: substituents contribution and transformation products QSAR evaluation using 2D and 3D models","volume":"95","author":"Min","year":"2014","journal-title":"Chemosphere"},{"issue":"10","key":"10.1016\/j.jmgm.2016.10.012_bib0110","doi-asserted-by":"crossref","first-page":"2815","DOI":"10.1016\/j.envpol.2011.05.013","article-title":"Distribution and bioaccumulation of steroidal and phenolic endocrine disrupting chemicals in wild fish species from Dianchi Lake, China","volume":"159","author":"Liu","year":"2011","journal-title":"Environ. Pollut."},{"issue":"3","key":"10.1016\/j.jmgm.2016.10.012_bib0115","first-page":"507","article-title":"Determination of the apparent reaction rate constants for ozone degradation of substituted phenols and QSPR\/QSAR analysis","volume":"4","author":"Liu","year":"2010","journal-title":"Int. J. Environ. Res."},{"issue":"5","key":"10.1016\/j.jmgm.2016.10.012_bib0120","doi-asserted-by":"crossref","first-page":"1249","DOI":"10.1016\/j.bmcl.2005.11.079","article-title":"The cytotoxicity of ortho alkyl substituted 4-X-phenols: a QSAR based on theoretical bond lengths and electron densities","volume":"16","author":"Loader","year":"2005","journal-title":"Bioorg. Med. Chem. Lett."},{"issue":"4","key":"10.1016\/j.jmgm.2016.10.012_bib0125","doi-asserted-by":"crossref","first-page":"433","DOI":"10.1016\/j.chemosphere.2012.05.081","article-title":"Assessing bioaccumulation of polybrominated diphenyl ethers for aquatic species by QSAR modeling","volume":"89","author":"Mansouri","year":"2012","journal-title":"Chemosphere"},{"issue":"7\u20138","key":"10.1016\/j.jmgm.2016.10.012_bib0130","doi-asserted-by":"crossref","first-page":"711","DOI":"10.1080\/1062936X.2010.528596","article-title":"QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects","volume":"21","author":"Piir","year":"2010","journal-title":"SAR QSAR Environ. Res."},{"issue":"11","key":"10.1016\/j.jmgm.2016.10.012_bib0135","doi-asserted-by":"crossref","first-page":"1372","DOI":"10.1016\/S1872-1508(06)60069-7","article-title":"3D-QSAR study on a series of indolo[1,2-b]quinazoline derivatives with anticancer activity and their molecular design","volume":"22","author":"Qian","year":"2006","journal-title":"Acta Phys. Chim. Sin."},{"key":"10.1016\/j.jmgm.2016.10.012_bib0140","doi-asserted-by":"crossref","first-page":"831","DOI":"10.1016\/j.talanta.2015.06.004","article-title":"Chlorophenol\u2019s ultra-trace analysis in environmental samples by chitosan-zinc oxide nanorod composite as a novel coating for solid phase micro-extraction combined with high performance liquid chromatography","volume":"146","author":"Reza","year":"2016","journal-title":"Talanta"},{"issue":"9","key":"10.1016\/j.jmgm.2016.10.012_bib0145","doi-asserted-by":"crossref","first-page":"1457","DOI":"10.1016\/S0045-6535(99)00521-4","article-title":"Anaerobic transformation of chlorophenols in methanogenic sludge unexposed to chlorophenols","volume":"41","author":"Takeuchi","year":"2000","journal-title":"Chemosphere"},{"key":"10.1016\/j.jmgm.2016.10.012_bib0150","doi-asserted-by":"crossref","first-page":"562","DOI":"10.2174\/138955712800493852","article-title":"A critical view on antimalarial endoperoxide QSAR studies","volume":"12","author":"Teixeira","year":"2012","journal-title":"Mini Rev. Med. Chem."},{"key":"10.1016\/j.jmgm.2016.10.012_bib0155","doi-asserted-by":"crossref","first-page":"729","DOI":"10.1016\/j.apcatb.2013.06.004","article-title":"Manganese oxides at different oxidation states for heterogeneous activation of peroxymonosulfate for phenol degradation in aqueous solutions","volume":"142\u2013143","author":"Saputra","year":"2013","journal-title":"Appl. Catal. B: Environ."},{"key":"10.1016\/j.jmgm.2016.10.012_bib0160","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s11270-012-1376-1","article-title":"UV\/Methyl ethyl ketone peroxide mediated chlorophenol congener degradation in basic media","volume":"224","author":"Sharma","year":"2013","journal-title":"Water Air Soil Pollut."},{"issue":"2","key":"10.1016\/j.jmgm.2016.10.012_bib0165","doi-asserted-by":"crossref","first-page":"515","DOI":"10.1021\/ci200485a","article-title":"Homology model-guided 3D-QSAR studies of HIV-1 integrase inhibitors","volume":"52","author":"Sharm","year":"2012","journal-title":"J. Chem. Inf. Model."},{"issue":"2","key":"10.1016\/j.jmgm.2016.10.012_bib0170","doi-asserted-by":"crossref","first-page":"606","DOI":"10.1007\/s00044-012-0054-6","article-title":"Binding site analysis, 3D-QSAR studies, and molecular design of flavonoids derivatives as potent neuraminidase inhibitors","volume":"22","author":"Sun","year":"2013","journal-title":"Med. Chem. Res."},{"key":"10.1016\/j.jmgm.2016.10.012_bib0175","doi-asserted-by":"crossref","first-page":"1249","DOI":"10.1016\/0045-6535(88)90080-X","article-title":"A review of the nature and properties of chemicals present in pulp mill effluents","volume":"17","author":"Suntio Leena","year":"1988","journal-title":"Chemosphere"},{"key":"10.1016\/j.jmgm.2016.10.012_bib0180","doi-asserted-by":"crossref","first-page":"298","DOI":"10.1016\/j.ejmech.2014.03.013","article-title":"QSAR models for HEPT derivates as NNRTI inhibitors based on Monte Carlo method","volume":"77","author":"Toropova Alla","year":"2014","journal-title":"Eur. J. Med. Chem."},{"issue":"1","key":"10.1016\/j.jmgm.2016.10.012_bib0185","doi-asserted-by":"crossref","first-page":"47","DOI":"10.1016\/j.taap.2009.04.012","article-title":"Bioaccumulation potential of air contaminants: combining biological allometry, chemical equilibrium and mass-balances to predict accumulation of air pollutants in various mammals","volume":"238","author":"Veltman","year":"2009","journal-title":"Toxicol. Appl. Pharmacol."},{"issue":"1","key":"10.1016\/j.jmgm.2016.10.012_bib0190","doi-asserted-by":"crossref","first-page":"95","DOI":"10.2174\/156802610790232260","article-title":"3D-QSAR in drug design-a review","volume":"10","author":"Verma","year":"2010","journal-title":"Curr. Top. Med. Chem."},{"issue":"2","key":"10.1016\/j.jmgm.2016.10.012_bib0195","doi-asserted-by":"crossref","first-page":"758","DOI":"10.1021\/ci0342526","article-title":"A comparative QSAR study using CoMFA, HQSAR, and FRED\/SKEYS paradigms for estrogen receptor binding affinities of structurally diverse compounds","volume":"44","author":"Waller Chris","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"issue":"5\u20136","key":"10.1016\/j.jmgm.2016.10.012_bib0200","first-page":"331","article-title":"The prospects for using (Q)SARs in a changing political environment-high expectations and a key role for the European Commission\u2019s joint research centre","volume":"15","author":"Worth","year":"2005","journal-title":"SAR QSAR Environ. Res."},{"key":"10.1016\/j.jmgm.2016.10.012_bib0205","doi-asserted-by":"crossref","first-page":"329","DOI":"10.1016\/S1001-0742(11)60779-1","article-title":"Probabilistic ecological risk assessment for three chlorophenols in surface waters of China","volume":"24","author":"Xing","year":"2012","journal-title":"J. Environ. Sci."},{"issue":"6","key":"10.1016\/j.jmgm.2016.10.012_bib0210","doi-asserted-by":"crossref","first-page":"1677","DOI":"10.1039\/c2em30185g","article-title":"Combined toxicity of three chlorophenols 2,4-dichlorophenol,2,4,6-trichlorophenol and pentachlorophenol to Daphnia magna","volume":"14","author":"Xing","year":"2012","journal-title":"J. Environ. Monit."},{"key":"10.1016\/j.jmgm.2016.10.012_bib0215","doi-asserted-by":"crossref","first-page":"707","DOI":"10.1016\/S0045-6535(02)00165-0","article-title":"Studies of 3D-quantitative structure\u2013activity relationships ona set of nitroaromatic compounds: CoMFA, advanced CoMFA and CoMSIA","volume":"48","author":"Xu","year":"2002","journal-title":"Chemosphere"},{"issue":"6","key":"10.1016\/j.jmgm.2016.10.012_bib0220","doi-asserted-by":"crossref","first-page":"2048","DOI":"10.1021\/ci0340916","article-title":"Drug discovery using support vector machines The case studies of drug-likeness, agrochemical-likeness, and enzyme inhibition predictions","volume":"43","author":"Zernov Vladimir","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"issue":"1","key":"10.1016\/j.jmgm.2016.10.012_bib0225","doi-asserted-by":"crossref","first-page":"189","DOI":"10.1007\/s10532-011-9498-5","article-title":"Integrated photocatalytic-biological reactor for accelerated 2,4,6-trichlorophenol degradation and mineralization","volume":"23","author":"Zhang","year":"2012","journal-title":"Biodegradation"},{"issue":"7","key":"10.1016\/j.jmgm.2016.10.012_bib0230","doi-asserted-by":"crossref","first-page":"1459","DOI":"10.1007\/s11426-011-4409-5","article-title":"QSAR prediction of antagonistic activity of PCBs towards human PXR by using heuristic method and best subset modeling","volume":"55","author":"Zhang","year":"2012","journal-title":"Sci. China Chem."},{"issue":"3","key":"10.1016\/j.jmgm.2016.10.012_bib0235","doi-asserted-by":"crossref","first-page":"551","DOI":"10.1016\/j.seppur.2008.03.008","article-title":"Oxidation of 4-chlorophenol in a heterogeneous zero valent iron\/H2O2 Fenton-like system: kinetic, pathway and effect factors","volume":"62","author":"Zhou","year":"2008","journal-title":"Sep. Purif. Technol."},{"issue":"9","key":"10.1016\/j.jmgm.2016.10.012_bib0240","doi-asserted-by":"crossref","first-page":"135","DOI":"10.1016\/j.jmgm.2011.06.013","article-title":"Multi-conformation 3D QSAR study of benzenesulfonyl-pyrazol-ester compounds and their analogs as cathepsin B inhibitors","volume":"30","author":"Zhou","year":"2011","journal-title":"J. Mol. Graphics Model."}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326316302996?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326316302996?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,10,21]],"date-time":"2025-10-21T20:52:17Z","timestamp":1761079937000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326316302996"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2017,1]]},"references-count":48,"alternative-id":["S1093326316302996"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2016.10.012","relation":{},"ISSN":["1093-3263"],"issn-type":[{"value":"1093-3263","type":"print"}],"subject":[],"published":{"date-parts":[[2017,1]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Modification of polychlorinated phenols and evaluation of their toxicity, biodegradation and bioconcentration using three-dimensional quantitative structure\u2013activity relationship models","name":"articletitle","label":"Article Title"},{"value":"Journal of Molecular Graphics and Modelling","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jmgm.2016.10.012","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2017 Elsevier Inc. All rights reserved.","name":"copyright","label":"Copyright"}]}}