{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T12:51:37Z","timestamp":1782910297738,"version":"3.54.5"},"reference-count":142,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2025,4,1]],"date-time":"2025-04-01T00:00:00Z","timestamp":1743465600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2025,4,1]],"date-time":"2025-04-01T00:00:00Z","timestamp":1743465600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2025,4,1]],"date-time":"2025-04-01T00:00:00Z","timestamp":1743465600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2025,4,1]],"date-time":"2025-04-01T00:00:00Z","timestamp":1743465600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,4,1]],"date-time":"2025-04-01T00:00:00Z","timestamp":1743465600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2025,4,1]],"date-time":"2025-04-01T00:00:00Z","timestamp":1743465600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,4,1]],"date-time":"2025-04-01T00:00:00Z","timestamp":1743465600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100002848","name":"Comisi\u00f3n Nacional de Investigaci\u00f3n Cient\u00edfica y Tecnol\u00f3gica","doi-asserted-by":"publisher","award":["21221699"],"award-info":[{"award-number":["21221699"]}],"id":[{"id":"10.13039\/501100002848","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100020884","name":"National Agency for Research and Development","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100020884","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002850","name":"National Commission for Scientific and Technological Research National Fund for Scientific and Technological Development","doi-asserted-by":"publisher","award":["1231018"],"award-info":[{"award-number":["1231018"]}],"id":[{"id":"10.13039\/501100002850","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Science of The Total Environment"],"published-print":{"date-parts":[[2025,4]]},"DOI":"10.1016\/j.scitotenv.2025.179133","type":"journal-article","created":{"date-parts":[[2025,3,18]],"date-time":"2025-03-18T01:52:38Z","timestamp":1742262758000},"page":"179133","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":2,"special_numbering":"C","title":["Explainable no-code OECD-compliant machine learning models to predict the mutagenic activity of polycyclic aromatic hydrocarbons and their radical cation metabolites"],"prefix":"10.1016","volume":"972","author":[{"given":"Andr\u00e9s Halabi","family":"Diaz","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mario","family":"Duque-Nore\u00f1a","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Elizabeth","family":"Rinc\u00f3n","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Eduardo","family":"Chamorro","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.scitotenv.2025.179133_bb0005","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2024.133646","article-title":"Effect of polycyclic aromatic compounds (PAH & Polar-PAC) availability on their ecotoxicity towards terrestrial organisms","volume":"467","author":"Aabbar","year":"2024","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0010","doi-asserted-by":"crossref","first-page":"107","DOI":"10.1016\/j.ejpe.2015.03.011","article-title":"A review on polycyclic aromatic hydrocarbons: source, environmental impact, effect on human health and remediation","volume":"25","author":"Abdel-Shafy","year":"2016","journal-title":"Egypt. J. Pet."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0015","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1016\/j.patrec.2004.08.015","article-title":"A feature selection technique for classificatory analysis","volume":"26","author":"Ahmad","year":"2005","journal-title":"Pattern Recogn. Lett."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0020","doi-asserted-by":"crossref","first-page":"21448","DOI":"10.1038\/s41598-022-25879-8","article-title":"Levels, sources, and risk assessment of PAHs residues in soil and plants in urban parks of Northwest China","volume":"12","author":"Ailijiang","year":"2022","journal-title":"Sci. Rep."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0025","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2024.136672","article-title":"Passive sampling in support of biota monitoring of hydrophobic substances under the water framework directive","volume":"483","author":"Allan","year":"2025","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0030","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1080\/08927022.2022.2126865","article-title":"Atomistica.Online \u2013 web application for generating input files for ORCA molecular modelling package made with the anvil platform","volume":"49","author":"Armakovi\u0107","year":"2023","journal-title":"Mol. Simul."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0035","doi-asserted-by":"crossref","first-page":"560","DOI":"10.1080\/08927022.2024.2329736","article-title":"Online and desktop graphical user interfaces for xtb programme from atomistica.Online platform","volume":"50","author":"Armakovi\u0107","year":"2024","journal-title":"Mol. Simul."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0040","doi-asserted-by":"crossref","first-page":"13092","DOI":"10.1039\/D1SC03368A","article-title":"Visualizing electron delocalization in contorted polycyclic aromatic hydrocarbons","volume":"12","author":"Artigas","year":"2021","journal-title":"Chem. Sci."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0045","doi-asserted-by":"crossref","first-page":"1652","DOI":"10.1021\/acs.jctc.8b01176","article-title":"GFN2-xTB\u2014an accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent dispersion contributions","volume":"15","author":"Bannwarth","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0050","doi-asserted-by":"crossref","DOI":"10.1016\/j.comtox.2022.100251","article-title":"A review of quantitative structure-activity relationship modelling approaches to predict the toxicity of mixtures","volume":"25","author":"Belfield","year":"2023","journal-title":"Comput. Toxicol."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0055","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2022.129869","article-title":"Effects of polycyclic aromatic hydrocarbons on marine and freshwater microalgae \u2013 a review","volume":"441","author":"Ben Othman","year":"2023","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0060","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2020.123913","article-title":"Toxicological interactions of microplastics\/nanoplastics and environmental contaminants: current knowledge and future perspectives","volume":"405","author":"Bhagat","year":"2021","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0065","doi-asserted-by":"crossref","first-page":"8499","DOI":"10.1039\/D0CP00502A","article-title":"Extension and evaluation of the D4 London-dispersion model for periodic systems","volume":"22","author":"Caldeweyher","year":"2020","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0070","doi-asserted-by":"crossref","first-page":"10856","DOI":"10.1021\/acs.chemrev.8b00803","article-title":"Quantum chemistry in the age of quantum computing","volume":"119","author":"Cao","year":"2019","journal-title":"Chem. Rev."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0075","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1289\/ehp.856469","article-title":"Role of radical cations in aromatic hydrocarbon carcinogenesis","volume":"64","author":"Cavalieri","year":"1985","journal-title":"Environ. Health Perspect."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0080","doi-asserted-by":"crossref","first-page":"77","DOI":"10.3109\/10715769009109670","article-title":"Radical cations in aromatic hydrocarbon carcinogenesis","volume":"11","author":"Cavalieri","year":"1990","journal-title":"Free Radic. Res. Commun."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0085","doi-asserted-by":"crossref","first-page":"677","DOI":"10.3109\/00498259509061885","article-title":"Central role of radical cations in metabolic activation of polycyclic aromatic hydrocarbons","volume":"25","author":"Cavalieri","year":"1995","journal-title":"Xenobiotica"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0090","doi-asserted-by":"crossref","first-page":"75","DOI":"10.2217\/fon.09.137","article-title":"Depurinating estrogen\u2013DNA adducts in the etiology and prevention of breast and other human cancers","volume":"6","author":"Cavalieri","year":"2010","journal-title":"Future Oncol."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0095","doi-asserted-by":"crossref","first-page":"75","DOI":"10.2217\/fon.09.137","article-title":"Depurinating estrogen\u2013DNA adducts in the etiology and prevention of breast and other human cancers","volume":"6","author":"Cavalieri","year":"2010","journal-title":"Future Oncol."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0100","doi-asserted-by":"crossref","first-page":"10861","DOI":"10.1063\/1.1327265","article-title":"Some relationships within the nonlocal (pair\u2013site) chemical reactivity formalism of density functional theory","volume":"113","author":"Chamorro","year":"2000","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0105","doi-asserted-by":"crossref","DOI":"10.1063\/1.2072907","article-title":"Hardness and softness reactivity kernels within the spin-polarized density-functional theory","volume":"123","author":"Chamorro","year":"2005","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0110","doi-asserted-by":"crossref","first-page":"210","DOI":"10.1016\/j.cplett.2006.09.072","article-title":"Electrophilicity and spin polarization of simple substituted silylenes","volume":"431","author":"Chamorro","year":"2006","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0115","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1016\/j.theochem.2008.11.009","article-title":"A comparison between theoretical and experimental models of electrophilicity and nucleophilicity","volume":"896","author":"Chamorro","year":"2009","journal-title":"J. Mol. Struct. THEOCHEM"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0120","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1016\/j.theochem.2008.11.009","article-title":"A comparison between theoretical and experimental models of electrophilicity and nucleophilicity","volume":"896","author":"Chamorro","year":"2009","journal-title":"J. Mol. Struct. THEOCHEM"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0125","doi-asserted-by":"crossref","first-page":"4973","DOI":"10.1021\/jp034707u","article-title":"Philicity: a unified treatment of chemical reactivity and selectivity","volume":"107","author":"Chattaraj","year":"2003","journal-title":"J. Phys. Chem. A"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0130","doi-asserted-by":"crossref","first-page":"2065","DOI":"10.1021\/cr040109f","article-title":"Electrophilicity index","volume":"106","author":"Chattaraj","year":"2006","journal-title":"Chem. Rev."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0135","doi-asserted-by":"crossref","DOI":"10.1021\/cr100149p","article-title":"Update 2 of: Electrophilicity index","volume":"111","author":"Chattaraj","year":"2011","journal-title":"Chem. Rev."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0140","doi-asserted-by":"crossref","first-page":"8815","DOI":"10.1021\/jp011767w","article-title":"Scrutiny of the HSAB principle in some representative acid\u2212base reactions","volume":"105","author":"Chattaraj","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0145","doi-asserted-by":"crossref","DOI":"10.1016\/j.scitotenv.2020.143997","article-title":"Identification of structural properties influencing the metabolism of polycyclic aromatic hydrocarbons by cytochrome P450 1A1","volume":"758","author":"Chen","year":"2021","journal-title":"Sci. Total Environ."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0150","doi-asserted-by":"crossref","first-page":"2152","DOI":"10.1021\/acs.chemrestox.2c00246","article-title":"Black Raspberry Extract Enhances Glutathione Conjugation of the Fjord-Region Diol Epoxide Derived from the Tobacco Carcinogen Dibenzo[ def, p ]chrysene in Human Oral Cells","volume":"35","author":"Chen","year":"2022","journal-title":"Chem. Res. Toxicol."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0155","doi-asserted-by":"crossref","DOI":"10.1016\/j.scitotenv.2023.162736","article-title":"Ecotoxicological QSAR study of fused\/non-fused polycyclic aromatic hydrocarbons (FNFPAHs): assessment and priority ranking of the acute toxicity to Pimephales promelas by QSAR and consensus modeling methods","volume":"876","author":"Chen","year":"2023","journal-title":"Sci. Total Environ."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0160","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2024.136528","article-title":"Global geographical redistribution and source dynamics of selected semi-volatile organic compounds in the marine air boundary layer","volume":"481","author":"Chen","year":"2025","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0165","doi-asserted-by":"crossref","first-page":"885","DOI":"10.1016\/S0021-9258(19)67954-8","article-title":"N-hydroxylation: a new metabolic reaction observed in the rat with the carcinogen 2-acetylaminofluorene","volume":"235","author":"Cramer","year":"1960","journal-title":"J. Biol. Chem."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0170","doi-asserted-by":"crossref","first-page":"8510","DOI":"10.1021\/acs.jcim.4c01246","article-title":"Synergizing machine learning, conceptual density functional theory, and biochemistry: no-code explainable predictive models for mutagenicity in aromatic amines","volume":"64","author":"Diaz","year":"2024","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0175","doi-asserted-by":"crossref","DOI":"10.3390\/molecules21060748","article-title":"Applications of the conceptual density functional theory indices to organic chemistry reactivity","volume":"21","author":"Domingo","year":"2016","journal-title":"MOLECULES"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0180","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2024.136779","article-title":"Characteristics, sources, and concentration prediction of endocrine disruptors in a large reservoir driven by hydrological rhythms: a case study of the Danjiangkou reservoir","volume":"484","author":"Dong","year":"2025","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0185","unstructured":"Eberhard Engel, Reiner M. Dreizler, Density Functional Theory, n.d."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0190","doi-asserted-by":"crossref","first-page":"4250","DOI":"10.1021\/acs.jctc.1c00471","article-title":"Robust and efficient implicit solvation model for fast Semiempirical methods","volume":"17","author":"Ehlert","year":"2021","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0195","doi-asserted-by":"crossref","first-page":"1361","DOI":"10.1289\/ehp.5758","article-title":"Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs","volume":"111","author":"Eriksson","year":"2003","journal-title":"Environ. Health Perspect."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0200","doi-asserted-by":"crossref","first-page":"321","DOI":"10.1007\/s13353-016-0380-3","article-title":"Polycyclic aromatic hydrocarbons and PAH-related DNA adducts","volume":"58","author":"Ewa","year":"2017","journal-title":"J. Appl. Genet."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0205","doi-asserted-by":"crossref","first-page":"321","DOI":"10.1007\/s13353-016-0380-3","article-title":"Polycyclic aromatic hydrocarbons and PAH-related DNA adducts","volume":"58","author":"Ewa","year":"2017","journal-title":"J. Appl. Genet."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0210","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2022.129008","article-title":"Origin of metabolites diversity and selectivity of P450 catalyzed benzo[a]pyrene metabolic activation","volume":"435","author":"Feng","year":"2022","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0215","doi-asserted-by":"crossref","DOI":"10.1002\/qua.27366","article-title":"Electrophilic descriptor from third-order Taylor expansion: the role of hyperhardness","volume":"124","author":"Figueredo","year":"2024","journal-title":"Int. J. Quantum Chem."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0220","doi-asserted-by":"crossref","first-page":"34","DOI":"10.1016\/j.comptc.2019.04.011","article-title":"The electrophilic descriptor, Comput","volume":"1157","author":"Figueredo","year":"2019","journal-title":"Theor. Chem."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0225","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1155\/2021\/2989611","article-title":"A CDFT-based computational Peptidology (CDFT-CP) study of the chemical reactivity and bioactivity of the marine-derived Alternaramide Cyclopentadepsipeptide","volume":"2021","author":"Flores-Holgu\u00edn","year":"2021","journal-title":"J. Chem."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0230","doi-asserted-by":"crossref","DOI":"10.1016\/j.ecoenv.2022.113492","article-title":"Effect of soil contamination with polycyclic aromatic hydrocarbons from drilling waste on germination and growth of lawn grasses","volume":"236","author":"Gawryluk","year":"2022","journal-title":"Ecotoxicol. Environ. Saf."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0235","doi-asserted-by":"crossref","first-page":"1966","DOI":"10.1021\/jp065459f","article-title":"Electrodonating and Electroaccepting powers","volume":"111","author":"G\u00e1zquez","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0240","doi-asserted-by":"crossref","first-page":"1966","DOI":"10.1021\/jp065459f","article-title":"Electrodonating and Electroaccepting powers","volume":"111","author":"G\u00e1zquez","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0245","doi-asserted-by":"crossref","DOI":"10.1007\/s00214-020-2546-7","article-title":"Conceptual density functional theory: status, prospects, issues","volume":"139","author":"Geerlings","year":"2020","journal-title":"Theor. Chem. Accounts"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0250","doi-asserted-by":"crossref","first-page":"36","DOI":"10.1007\/s00214-020-2546-7","article-title":"Conceptual density functional theory: status, prospects, issues","volume":"139","author":"Geerlings","year":"2020","journal-title":"Theor. Chem. Accounts"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0255","doi-asserted-by":"crossref","first-page":"1107","DOI":"10.1152\/physrev.1980.60.4.1107","article-title":"Benzo[alpha]pyrene metabolism, activation and carcinogenesis: role and regulation of mixed-function oxidases and related enzymes","volume":"60","author":"Gelboin","year":"1980","journal-title":"Physiol. Rev."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0260","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2020.123833","article-title":"THE DARK SIDE OF BLACK GOLD: Ecotoxicological aspects of biochar and biochar-amended soils","volume":"403","author":"Godlewska","year":"2021","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0265","doi-asserted-by":"crossref","first-page":"672","DOI":"10.1080\/15376516.2020.1805836","article-title":"Predicting the mutagenic potential of chemicals in tobacco products usingin silicotoxicology tools","volume":"30","author":"Goel","year":"2020","journal-title":"Toxicol. Mech. Methods"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0270","doi-asserted-by":"crossref","first-page":"241","DOI":"10.1023\/A:1025386326946","article-title":"Rational selection of training and test sets for the development of validated QSAR models","volume":"17","author":"Golbraikh","year":"2003","journal-title":"J. Comput. Aided Mol. Des."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0275","doi-asserted-by":"crossref","first-page":"100","DOI":"10.1038\/s43586-022-00184-w","article-title":"Principal component analysis","volume":"2","author":"Greenacre","year":"2022","journal-title":"Nat. Rev. Methods Primer"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0280","doi-asserted-by":"crossref","first-page":"1989","DOI":"10.1021\/acs.jctc.7b00118","article-title":"A robust and accurate tight-binding quantum chemical method for structures, vibrational frequencies, and noncovalent interactions of large molecular systems parametrized for all spd-block elements (Z = 1\u201386)","volume":"13","author":"Grimme","year":"2017","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0285","doi-asserted-by":"crossref","first-page":"5927","DOI":"10.1021\/acs.chemmater.9b05099","article-title":"Large aromatic hydrocarbon radical cation with global aromaticity and state-associated magnetic activity","volume":"32","author":"Guo","year":"2020","journal-title":"Chem. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0290","doi-asserted-by":"crossref","DOI":"10.1016\/j.tiv.2022.105347","article-title":"Machine learning predictive classification models for the carcinogenic activity of activated metabolites derived from aromatic amines and nitroaromatics","volume":"81","author":"Halabi","year":"2022","journal-title":"Toxicol. In Vitro"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0300","doi-asserted-by":"crossref","DOI":"10.1016\/j.chemphys.2024.112346","article-title":"Unveiling an electronic LogP analogue within the conceptual density functional theory framework","volume":"584","author":"Halabi Diaz","year":"2024","journal-title":"Chem. Phys."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0305","doi-asserted-by":"crossref","DOI":"10.1016\/j.comptc.2024.114782","article-title":"Accurate & simple open-sourced no-code machine learning and CDFT predictive models for the antioxidant activity of phenols","volume":"1239","author":"Halabi Diaz","year":"2024","journal-title":"Comput. Theor. Chem."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0310","doi-asserted-by":"crossref","DOI":"10.1021\/acs.jcim.4c02401","article-title":"Predicting the mutagenic activity of Nitroaromatics using conceptual density functional theory descriptors and explainable no-code machine learning approaches","author":"Halabi Diaz","year":"2025","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0315","doi-asserted-by":"crossref","first-page":"95","DOI":"10.1016\/0020-0255(89)90009-1","article-title":"The properties of random trees","volume":"47","author":"Halton","year":"1989","journal-title":"Inf. Sci."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0320","doi-asserted-by":"crossref","first-page":"2077","DOI":"10.1021\/ci900161g","article-title":"Benchmark data set for in silico prediction of Ames mutagenicity","volume":"49","author":"Hansen","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0325","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.jhazmat.2009.03.137","article-title":"Biodegradation aspects of polycyclic aromatic hydrocarbons (PAHs): a review","volume":"169","author":"Haritash","year":"2009","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0330","series-title":"Mol. Clin. Environ","first-page":"107","article-title":"Exposure to polycyclic aromatic hydrocarbons: Bulky DNA adducts and cellular responses","author":"Henkler","year":"2012"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0335","doi-asserted-by":"crossref","first-page":"1363","DOI":"10.3390\/ijerph17041363","article-title":"Toxicities of polycyclic aromatic hydrocarbons for aquatic animals","volume":"17","author":"Honda","year":"2020","journal-title":"Int. J. Environ. Res. Public Health"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0340","series-title":"Monooxygenase Peroxidase Peroxygenase Prop. Mech. Cytochrome P450","first-page":"1","article-title":"Monooxygenase, Peroxidase and Peroxygenase properties and reaction mechanisms of cytochrome P450 enzymes","author":"Hrycay","year":"2015"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0345","doi-asserted-by":"crossref","first-page":"927","DOI":"10.1016\/j.ins.2016.07.023","article-title":"BFPART: Best-First PART","volume":"367\u2013368","author":"Ibarguren","year":"2016","journal-title":"Inf. Sci."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0350","doi-asserted-by":"crossref","DOI":"10.1016\/j.envres.2024.119124","article-title":"A review on recent advancements in the treatment of polyaromatic hydrocarbons (PAHs) using sulfate radicals based advanced oxidation process","volume":"253","author":"Jackulin","year":"2024","journal-title":"Environ. Res."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0355","doi-asserted-by":"crossref","first-page":"7165","DOI":"10.1103\/PhysRevB.18.7165","article-title":"Proof that \u2202 E \u2202 n i = \u03b5 in density-functional theory","volume":"18","author":"Janak","year":"1978","journal-title":"Phys. Rev. B"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0360","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2021.128041","article-title":"High throughput data-based, toxicity pathway-oriented development of a quantitative adverse outcome pathway network linking AHR activation to lung damages","volume":"425","author":"Jin","year":"2022","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0365","doi-asserted-by":"crossref","first-page":"1027","DOI":"10.1021\/cr950202r","article-title":"Quantum-chemical descriptors in QSAR\/QSPR studies","volume":"96","author":"Karelson","year":"1996","journal-title":"Chem. Rev."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0370","doi-asserted-by":"crossref","first-page":"D1373","DOI":"10.1093\/nar\/gkac956","article-title":"PubChem 2023 update","volume":"51","author":"Kim","year":"2023","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0375","doi-asserted-by":"crossref","first-page":"2200072","DOI":"10.1002\/minf.202200072","article-title":"The relevance of goodness-of-fit, robustness and prediction validation categories of OECD-QSAR principles with respect to sample size and model type","volume":"41","author":"Kir\u00e1ly","year":"2022","journal-title":"Mol. Inform."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0380","doi-asserted-by":"crossref","first-page":"A1133","DOI":"10.1103\/PhysRev.140.A1133","article-title":"Self-consistent equations including exchange and correlation effects","volume":"140","author":"Kohn","year":"1965","journal-title":"Phys. Rev."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0385","doi-asserted-by":"crossref","first-page":"15120","DOI":"10.1021\/acsomega.9b02011","article-title":"Calculation of Electron ionization mass spectra with Semiempirical GFNn-xTB methods","volume":"4","author":"Koopman","year":"2019","journal-title":"ACS Omega"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0390","doi-asserted-by":"crossref","first-page":"104","DOI":"10.1016\/S0031-8914(34)90011-2","article-title":"\u00dcber die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms","volume":"1","author":"Koopmans","year":"1934","journal-title":"Physica"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0395","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2021.126534","article-title":"Remediation of soils and sediments polluted with polycyclic aromatic hydrocarbons: to immobilize, mobilize, or degrade?","volume":"420","author":"Kumar","year":"2021","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0400","first-page":"1339841","article-title":"Polycyclic aromatic hydrocarbons. A review, cogent","volume":"3","author":"Lawal","year":"2017","journal-title":"Environ. Sci."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0405","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2023.133410","article-title":"Prioritization of the ecotoxicological hazard of PAHs towards aquatic species spanning three trophic levels using 2D-QSTR, read-across and machine learning-driven modelling approaches","volume":"465","author":"Li","year":"2024","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0410","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2020.124706","article-title":"A critical review on energy recovery and non-hazardous disposal of oily sludge from petroleum industry by pyrolysis","volume":"406","author":"Li","year":"2021","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0415","doi-asserted-by":"crossref","first-page":"1540","DOI":"10.1021\/tx0601509","article-title":"QSAR prediction of estrogen activity for a large set of diverse chemicals under the guidance of OECD principles","volume":"19","author":"Liu","year":"2006","journal-title":"Chem. Res. Toxicol."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0420","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2020.122026","article-title":"Preparation, environmental application and prospect of biochar-supported metal nanoparticles: a review","volume":"388","author":"Liu","year":"2020","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0425","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2024.136395","article-title":"Field evidence and modeling validation of biogeochemical controls on the deposition of persistent organic pollutants in the deep ocean","volume":"480","author":"Liu","year":"2024","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0430","doi-asserted-by":"crossref","first-page":"12005","DOI":"10.1021\/jp063669m","article-title":"Koopmans\u2019 theorem for large molecular systems within density functional theory","volume":"110","author":"Luo","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0435","doi-asserted-by":"crossref","first-page":"467","DOI":"10.1016\/j.jhazmat.2018.11.020","article-title":"State of the art and future challenges for polycyclic aromatic hydrocarbons is sediments: sources, fate, bioavailability and remediation techniques","volume":"365","author":"Maletic","year":"2019","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0440","doi-asserted-by":"crossref","first-page":"19298","DOI":"10.1038\/s41598-022-23966-4","article-title":"Improved identification of pollution source attribution by using PAH ratios combined with multivariate statistics","volume":"12","author":"Mali","year":"2022","journal-title":"Sci. Rep."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0445","doi-asserted-by":"crossref","DOI":"10.1016\/j.chemosphere.2022.133948","article-title":"Polycyclic aromatic hydrocarbon and its effects on human health: an overeview","volume":"296","author":"Mallah","year":"2022","journal-title":"Chemosphere"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0450","doi-asserted-by":"crossref","first-page":"13542","DOI":"10.1073\/pnas.94.25.13542","article-title":"Formation of stable adducts and absence of depurinating DNA adducts in cells and DNA treated with the potent carcinogen dibenzo[ a,l ]pyrene or its diol epoxides","volume":"94","author":"Melendez-Colon","year":"1997","journal-title":"Proc. Natl. Acad. Sci."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0455","doi-asserted-by":"crossref","first-page":"13542","DOI":"10.1073\/pnas.94.25.13542","article-title":"Formation of stable adducts and absence of depurinating DNA adducts in cells and DNA treated with the potent carcinogen dibenzo[ a,l ]pyrene or its diol epoxides","volume":"94","author":"Melendez-Colon","year":"1997","journal-title":"Proc. Natl. Acad. Sci."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0460","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2024.136696","article-title":"Hazardous gas emissions from drop-in biofuels: mutagenicity, cytotoxicity, and unregulated pollutants","volume":"483","author":"Mendoza","year":"2025","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0465","doi-asserted-by":"crossref","first-page":"1055","DOI":"10.1002\/1097-0142(19810301)47:5+<1055::AID-CNCR2820471302>3.0.CO;2-3","article-title":"Mechanisms of chemical carcinogenesis","volume":"47","author":"Miller","year":"1981","journal-title":"Cancer"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0470","doi-asserted-by":"crossref","first-page":"2327","DOI":"10.1002\/1097-0142(19810515)47:10<2327::AID-CNCR2820471003>3.0.CO;2-Z","article-title":"Searches for ultimate chemical carcinogens and their reactions with cellular macromolecules","volume":"47","author":"Miller","year":"1981","journal-title":"Cancer"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0475","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1093\/toxsci\/kfv040","article-title":"Polycyclic aromatic hydrocarbons: from metabolism to lung Cancer","volume":"145","author":"Moorthy","year":"2015","journal-title":"Toxicol. Sci."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0480","doi-asserted-by":"crossref","first-page":"183","DOI":"10.1016\/0925-2312(91)90023-5","article-title":"Multilayer perceptrons for classification and regression","volume":"2","author":"Murtagh","year":"1991","journal-title":"Neurocomputing"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0485","doi-asserted-by":"crossref","first-page":"10906","DOI":"10.1039\/D2CP00184E","article-title":"Performance of GFN1-xTB for periodic optimization of metal organic frameworks","volume":"24","author":"Nurhuda","year":"2022","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0490","first-page":"33","article-title":"Open babel: an open chemical toolbox","volume":"3","author":"O\u2019Boyle","year":"2011","journal-title":"J. Chem."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0495","doi-asserted-by":"crossref","DOI":"10.1002\/poc.4647","article-title":"Positive charge delocalization and anti-aromaticity of cations generated by protonation of benzo[ a ]fluoranthenes in superacid","volume":"37","author":"Okazaki","year":"2024","journal-title":"J. Phys. Org. Chem."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0500","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2023.131575","article-title":"Contaminant containment for sustainable remediation of persistent contaminants in soil and groundwater","volume":"455","author":"Padhye","year":"2023","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0505","doi-asserted-by":"crossref","first-page":"10901","DOI":"10.1021\/bi010872t","article-title":"The ubiquitous aldehyde reductase (AKR1A1) oxidizes proximate carcinogen trans -Dihydrodiols to o -Quinones: potential role in polycyclic aromatic hydrocarbon activation","volume":"40","author":"Palackal","year":"2001","journal-title":"Biochemistry"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0510","doi-asserted-by":"crossref","first-page":"24799","DOI":"10.1074\/jbc.M112424200","article-title":"Activation of polycyclic aromatic Hydrocarbontrans-Dihydrodiol proximate carcinogens by human Aldo-keto reductase (AKR1C) enzymes and their functional overexpression in human lung carcinoma (A549) cells","volume":"277","author":"Palackal","year":"2002","journal-title":"J. Biol. Chem."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0515","doi-asserted-by":"crossref","first-page":"701","DOI":"10.1146\/annurev.pc.46.100195.003413","article-title":"Density-functional theory of the electronic structure of molecules","volume":"46","author":"Parr","year":"1995","journal-title":"Annu. Rev. Phys. Chem."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0520","doi-asserted-by":"crossref","first-page":"1922","DOI":"10.1021\/ja983494x","article-title":"Electrophilicity index","volume":"121","author":"Parr","year":"1999","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0525","doi-asserted-by":"crossref","unstructured":"R.G. Parr, L.V. Szentp\u00e1ly, S. Liu, Electrophilicity Index, J. Am. Chem. Soc. 121 1922\u20131924. https:\/\/doi.org\/10.1021\/ja983494x.","DOI":"10.1021\/ja983494x"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0530","doi-asserted-by":"crossref","DOI":"10.3389\/fmicb.2020.562813","article-title":"Polycyclic aromatic hydrocarbons: sources, toxicity, and remediation approaches","volume":"11","author":"Patel","year":"2020","journal-title":"Front. Microbiol."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0535","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1021\/tx980143n","article-title":"Dihydrodiol dehydrogenases and polycyclic aromatic hydrocarbon activation: generation of reactive and redox active o -Quinones","volume":"12","author":"Penning","year":"1999","journal-title":"Chem. Res. Toxicol."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0540","doi-asserted-by":"crossref","first-page":"1691","DOI":"10.1103\/PhysRevLett.49.1691","article-title":"Density-functional theory for fractional particle number: derivative discontinuities of the energy","volume":"49","author":"Perdew","year":"1982","journal-title":"Phys. Rev. Lett."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0545","doi-asserted-by":"crossref","first-page":"499","DOI":"10.1002\/em.22030","article-title":"Linking DNA adduct formation and human cancer risk in chemical carcinogenesis","volume":"57","author":"Poirier","year":"2016","journal-title":"Environ. Mol. Mutagen."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0550","doi-asserted-by":"crossref","first-page":"133","DOI":"10.1016\/S0009-2797(00)00145-9","article-title":"Kinetics of DNA alkylation, depurination and hydrolysis of anti diol epoxide of benzo(a)pyrene and the effect of cadmium on DNA alkylation","volume":"125","author":"Prakash","year":"2000","journal-title":"Chem. Biol. Interact."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0555","doi-asserted-by":"crossref","first-page":"133","DOI":"10.1016\/S0009-2797(00)00145-9","article-title":"Kinetics of DNA alkylation, depurination and hydrolysis of anti diol epoxide of benzo(a)pyrene and the effect of cadmium on DNA alkylation","volume":"125","author":"Prakash","year":"2000","journal-title":"Chem. Biol. Interact."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0560","doi-asserted-by":"crossref","DOI":"10.1088\/1742-6596\/1918\/4\/042153","article-title":"Evaluation of feature selection using information gain and gain ratio on bank marketing classification using na\u00efve bayes","volume":"1918","author":"Prasetiyo","year":"2021","journal-title":"J. Phys. Conf. Ser."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0565","doi-asserted-by":"crossref","first-page":"5098","DOI":"10.3390\/ijms12085098","article-title":"Implications for electrophilic theory of chemical carcinogenesis","volume":"12","author":"Putz","year":"2011","journal-title":"Int. J. Mol. Sci."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0570","doi-asserted-by":"crossref","DOI":"10.1016\/j.envpol.2021.117313","article-title":"Airborne particulate matter induces oxidative damage, DNA adduct formation and alterations in DNA repair pathways","volume":"287","author":"Quezada-Maldonado","year":"2021","journal-title":"Environ. Pollut."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0575","doi-asserted-by":"crossref","first-page":"129","DOI":"10.1146\/annurev.pa.19.040179.001021","article-title":"The primary aromatic amines: their biological properties and structure-activity relationships","volume":"19","author":"Radomski","year":"1979","journal-title":"Annu. Rev. Pharmacol. Toxicol."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0580","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2020.123910","article-title":"Environmental fate, ecotoxicity biomarkers, and potential health effects of micro- and nano-scale plastic contamination","volume":"403","author":"Rai","year":"2021","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0585","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2021.126451","article-title":"A review on catalytic-enzyme degradation of toxic environmental pollutants: microbial enzymes","volume":"419","author":"Saravanan","year":"2021","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0590","doi-asserted-by":"crossref","first-page":"15807","DOI":"10.1021\/bi962042z","article-title":"Stereoselective epoxidation and hydration at the K-region of polycyclic aromatic hydrocarbons by cDNA-expressed cytochromes P450 1A1, 1A2, and epoxide hydrolase","volume":"35","author":"Shou","year":"1996","journal-title":"Biochemistry"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0595","doi-asserted-by":"crossref","first-page":"146","DOI":"10.1016\/j.jhazmat.2017.09.058","article-title":"A review on environmental monitoring of water organic pollutants identified by EU guidelines","volume":"344","author":"Sousa","year":"2018","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0600","doi-asserted-by":"crossref","first-page":"169","DOI":"10.1007\/s10311-007-0095-0","article-title":"Monitoring of environmental exposure to polycyclic aromatic hydrocarbons: a review","volume":"5","author":"Srogi","year":"2007","journal-title":"Environ. Chem. Lett."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0605","doi-asserted-by":"crossref","first-page":"169","DOI":"10.1007\/s10311-007-0095-0","article-title":"Monitoring of environmental exposure to polycyclic aromatic hydrocarbons: a review","volume":"5","author":"Srogi","year":"2007","journal-title":"Environ. Chem. Lett."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0610","doi-asserted-by":"crossref","first-page":"14046","DOI":"10.1021\/acs.jmedchem.1c01215","article-title":"Bioisosteres of the phenyl ring: recent strategic applications in Lead optimization and drug design","volume":"64","author":"Subbaiah","year":"2021","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0615","doi-asserted-by":"crossref","first-page":"149","DOI":"10.1016\/j.jhazmat.2015.12.008","article-title":"Removal of hydrophobic organic pollutants from soil washing\/flushing solutions: a critical review","volume":"306","author":"Trellu","year":"2016","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0620","doi-asserted-by":"crossref","first-page":"141","DOI":"10.1038\/s41573-023-00832-0","article-title":"Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR","volume":"23","author":"Tropsha","year":"2024","journal-title":"Nat. Rev. Drug Discov."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0625","doi-asserted-by":"crossref","first-page":"1410","DOI":"10.1021\/bi026745u","article-title":"Solution Structure of a Cis-Opened (10 R)- N6 -Deoxyadenosine Adduct of (9 S, 10 R)-9,10-Epoxy-7,8,9,10-tetrahydrobenzo[ a ]pyrene in a DNA Duplex","volume":"42","author":"Volk","year":"2003","journal-title":"Biochemistry"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0630","doi-asserted-by":"crossref","DOI":"10.1016\/j.cbi.2022.110007","article-title":"The influence of alkyl substitution on the in vitro metabolism and mutagenicity of benzo[a]pyrene","volume":"363","author":"Wang","year":"2022","journal-title":"Chem. Biol. Interact."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0635","doi-asserted-by":"crossref","DOI":"10.1016\/j.chemolab.2021.104384","article-title":"Quantum chemical descriptors in quantitative structure\u2013activity relationship models and their applications","volume":"217","author":"Wang","year":"2021","journal-title":"Chemom. Intell. Lab. Syst."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0640","doi-asserted-by":"crossref","first-page":"820","DOI":"10.1016\/j.jhazmat.2019.03.080","article-title":"Biochar-supported nZVI (nZVI\/BC) for contaminant removal from soil and water: a critical review","volume":"373","author":"Wang","year":"2019","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0645","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2024.133840","article-title":"Drivers distinguishing of PAHs heterogeneity in surface soil of China using deep learning coupled with geo-statistical approach","volume":"468","author":"Wang","year":"2024","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0650","doi-asserted-by":"crossref","DOI":"10.1016\/j.chemosphere.2020.129343","article-title":"Polarizability and aromaticity index govern AhR-mediated potencies of PAHs: a QSAR with consideration of freely dissolved concentrations","volume":"268","author":"Wang","year":"2021","journal-title":"Chemosphere"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0655","doi-asserted-by":"crossref","first-page":"8567","DOI":"10.3390\/molecules27238567","article-title":"An efficient approach to large-scale ab initio conformational energy profiles of small molecules","volume":"27","author":"Wang","year":"2022","journal-title":"Molecules"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0660","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2021.126611","article-title":"Potential hazards of biochar: the negative environmental impacts of biochar applications","volume":"420","author":"Xiang","year":"2021","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0665","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2024.136681","article-title":"A distributed and process-based model coupling water-sediment-antibiotic interactions to simulate dynamic source-transport-fate of antibiotics at catchment scale","volume":"483","author":"Xie","year":"2025","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0670","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2022.128937","article-title":"Air pollution: a culprit of lung cancer","volume":"434","author":"Xue","year":"2022","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0675","doi-asserted-by":"crossref","DOI":"10.1016\/j.diamond.2023.110057","article-title":"Revisiting hollow all-carbon structures: aromaticity and kinetic stability","volume":"136","author":"Ya\u00f1ez","year":"2023","journal-title":"Diam. Relat. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0680","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2024.133560","article-title":"Quantitative identification of the co-exposure effects of e-waste pollutants on human oxidative stress by explainable machine learning","volume":"466","author":"Yang","year":"2024","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0685","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2024.134708","article-title":"Exploring the environmental risks and seasonal variations of potentially toxic elements (PTEs) in fine road dust in resource-based cities based on Monte Carlo simulation, geo-detector and random forest model","volume":"473","author":"Yang","year":"2024","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0690","series-title":"SPAARC: A Fast Decision Tree Algorithm","first-page":"43","author":"Yates","year":"2019"},{"key":"10.1016\/j.scitotenv.2025.179133_bb0695","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2024.134792","article-title":"Air-sea exchange of PAHs in the Taiwan Strait: seasonal dynamics and regulation mechanisms revealed by machine learning approach","volume":"474","author":"Ye","year":"2024","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0700","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2024.136547","article-title":"The heterogenous molecular characteristics of biomass-pyrogenic smoke dissolved organic matters (BPS-DOMs) binding with PAHs: novel insights from combined analysis of FT-ICR MS and fluorescence variation","volume":"482","author":"Zhang","year":"2025","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0705","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2024.136716","article-title":"The effects of polycyclic aromatic hydrocarbons on ecological assembly processes and co-occurrence patterns differ between soil bacterial and fungal communities","volume":"484","author":"Zhang","year":"2025","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0710","article-title":"Machine learning models to predict the bioaccessibility of parent and substituted polycyclic aromatic hydrocarbons (PAHs) in food: impact on accurate health risk assessment","volume":"480","author":"Zhang","year":"2024","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2025.179133_bb0715","doi-asserted-by":"crossref","DOI":"10.1016\/j.scitotenv.2024.175042","article-title":"The dual effects of benzo(a)pyrene\/benzo(a)pyrene-7,8-dihydrodiol-9,10-epoxide on DNA methylation","volume":"950","author":"Zhao","year":"2024","journal-title":"Sci. Total Environ."}],"container-title":["Science of The Total Environment"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0048969725007685?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0048969725007685?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,4,10]],"date-time":"2026-04-10T02:24:20Z","timestamp":1775787860000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0048969725007685"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,4]]},"references-count":142,"alternative-id":["S0048969725007685"],"URL":"https:\/\/doi.org\/10.1016\/j.scitotenv.2025.179133","relation":{},"ISSN":["0048-9697"],"issn-type":[{"value":"0048-9697","type":"print"}],"subject":[],"published":{"date-parts":[[2025,4]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Explainable no-code OECD-compliant machine learning models to predict the mutagenic activity of polycyclic aromatic hydrocarbons and their radical cation metabolites","name":"articletitle","label":"Article Title"},{"value":"Science of The Total Environment","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.scitotenv.2025.179133","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2025 Elsevier B.V. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"179133"}}