{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,13]],"date-time":"2026-03-13T10:50:26Z","timestamp":1773399026282,"version":"3.50.1"},"reference-count":74,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2021,9,1]],"date-time":"2021-09-01T00:00:00Z","timestamp":1630454400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2021,9,1]],"date-time":"2021-09-01T00:00:00Z","timestamp":1630454400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2021,9,1]],"date-time":"2021-09-01T00:00:00Z","timestamp":1630454400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2021,9,1]],"date-time":"2021-09-01T00:00:00Z","timestamp":1630454400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2021,9,1]],"date-time":"2021-09-01T00:00:00Z","timestamp":1630454400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2021,9,1]],"date-time":"2021-09-01T00:00:00Z","timestamp":1630454400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2021,9,1]],"date-time":"2021-09-01T00:00:00Z","timestamp":1630454400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100010040","name":"Taishan Scholar Project of Shandong Province","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100010040","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100010029","name":"Taishan Scholar Foundation of Shandong Province","doi-asserted-by":"publisher","award":["ts201712003"],"award-info":[{"award-number":["ts201712003"]}],"id":[{"id":"10.13039\/501100010029","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Chemosphere"],"published-print":{"date-parts":[[2021,9]]},"DOI":"10.1016\/j.chemosphere.2021.130430","type":"journal-article","created":{"date-parts":[[2021,4,1]],"date-time":"2021-04-01T02:20:30Z","timestamp":1617243630000},"page":"130430","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":17,"special_numbering":"C","title":["Insights into the metabolic mechanism of PBDEs catalyzed by cytochrome P450 enzyme 3A4: A QM\/MM study"],"prefix":"10.1016","volume":"278","author":[{"given":"Ruiming","family":"Zhang","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Pengfei","family":"Li","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiangli","family":"Shi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ruiying","family":"Zhang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Junjie","family":"Wang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yanwei","family":"Li","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Qingzhu","family":"Zhang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wenxing","family":"Wang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"issue":"18","key":"10.1016\/j.chemosphere.2021.130430_bib1","doi-asserted-by":"crossref","first-page":"6855","DOI":"10.1021\/es801110a","article-title":"Hexabromocyclododecanes and tetrabromobisphenol-A in indoor air and dust in Birmingham, UK: implications for human exposure","volume":"42","author":"Abdallah","year":"2008","journal-title":"Environ. Sci. Technol."},{"issue":"3","key":"10.1016\/j.chemosphere.2021.130430_bib2","doi-asserted-by":"crossref","first-page":"165","DOI":"10.1016\/0009-2614(89)85118-8","article-title":"Electronic structure calculations on workstation computers: the program system turbomole","volume":"162","author":"Ahlrichs","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.chemosphere.2021.130430_bib3","doi-asserted-by":"crossref","first-page":"123166","DOI":"10.1016\/j.jhazmat.2020.123166","article-title":"Formation of polybrominated dibenzofurans (PBDFs) and polybrominated diphenyl ethers (PBDEs) from oxidation of brominated flame retardants (BFRs)","volume":"400","author":"Altarawneh","year":"2020","journal-title":"J.\u00a0Hazard Mater."},{"issue":"25","key":"10.1016\/j.chemosphere.2021.130430_bib4","doi-asserted-by":"crossref","first-page":"10580","DOI":"10.1021\/jp9536514","article-title":"Hybrid models for combined quantum mechanical and molecular mechanical approaches","volume":"100","author":"Bakowies","year":"1996","journal-title":"J.\u00a0Phys. Chem."},{"issue":"4","key":"10.1016\/j.chemosphere.2021.130430_bib5","doi-asserted-by":"crossref","first-page":"603","DOI":"10.1021\/acs.chemrestox.8b00297","article-title":"Carcinogenic metabolic activation process of naphthalene by the cytochrome P450 enzyme 1B1: a computational study","volume":"32","author":"Bao","year":"2019","journal-title":"Chem. Res. Toxicol."},{"key":"10.1016\/j.chemosphere.2021.130430_bib6","doi-asserted-by":"crossref","DOI":"10.1155\/2015\/854015","article-title":"Interactions between CYP3A4 and dietary polyphenols","volume":"2015","author":"Basheer","year":"2015","journal-title":"Oxid. Med. Cell. Longev."},{"issue":"20","key":"10.1016\/j.chemosphere.2021.130430_bib7","doi-asserted-by":"crossref","first-page":"2998","DOI":"10.1039\/B410729B","article-title":"Mechanism and structure-reactivity relationships for aromatic hydroxylation by cytochrome P450","volume":"2","author":"Bathelt","year":"2004","journal-title":"Org. Biomol. Chem."},{"issue":"9","key":"10.1016\/j.chemosphere.2021.130430_bib8","doi-asserted-by":"crossref","first-page":"1549","DOI":"10.1002\/etc.5620120905","article-title":"Geochronology of priority pollutants in a sedimentation area of the rhine river","volume":"12","author":"Beurskens","year":"1993","journal-title":"Environ. Toxicol. Chem."},{"issue":"6","key":"10.1016\/j.chemosphere.2021.130430_bib9","doi-asserted-by":"crossref","first-page":"855","DOI":"10.1016\/S0160-4120(03)00106-5","article-title":"Health effects of polybrominated dibenzo-p-dioxins (PBDDs) and dibenzofurans (PBDFs)","volume":"29","author":"Birnbaum","year":"2003","journal-title":"Environ. Int."},{"issue":"10","key":"10.1016\/j.chemosphere.2021.130430_bib10","doi-asserted-by":"crossref","first-page":"1545","DOI":"10.1002\/jcc.21287","article-title":"CHARMM: the biomolecular simulation program","volume":"30","author":"Brooks","year":"2009","journal-title":"J.\u00a0Comput. Chem."},{"issue":"2","key":"10.1016\/j.chemosphere.2021.130430_bib11","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1002\/jcc.540040211","article-title":"CHARMM: a program for macromolecular energy, minimization, and dynamics calculations","volume":"4","author":"Brooks","year":"1983","journal-title":"J.\u00a0Comput. Chem."},{"issue":"12","key":"10.1016\/j.chemosphere.2021.130430_bib12","doi-asserted-by":"crossref","first-page":"6312","DOI":"10.1063\/1.445724","article-title":"Deformable stochastic boundaries in molecular dynamics","volume":"79","author":"Brooks","year":"1983","journal-title":"J.\u00a0Chem. Phys."},{"key":"10.1016\/j.chemosphere.2021.130430_bib13","doi-asserted-by":"crossref","DOI":"10.1016\/j.scitotenv.2020.136808","article-title":"Indoor polybrominated diphenyl ethers in urban China: an exposure and risk assessment based on settled dust from selected urban regions","volume":"714","author":"Bu","year":"2020","journal-title":"Sci. Total Environ."},{"issue":"15","key":"10.1016\/j.chemosphere.2021.130430_bib14","doi-asserted-by":"crossref","first-page":"6553","DOI":"10.1021\/es104295m","article-title":"Determinants of serum polybrominated diphenyl ether (PBDE) levels among pregnant women in the CHAMACOS Cohort","volume":"45","author":"Castorina","year":"2011","journal-title":"Environ. Sci. Technol."},{"key":"10.1016\/j.chemosphere.2021.130430_bib15","doi-asserted-by":"crossref","DOI":"10.1016\/j.envint.2020.105526","article-title":"Serum concentrations of polybrominated biphenyls (PBBs), polychlorinated biphenyls (PCBs) and polybrominated diphenyl ethers (PBDEs) in the Michigan PBB Registry 40 years after the PBB contamination incident","volume":"137","author":"Chang","year":"2020","journal-title":"Environ. Int."},{"issue":"4","key":"10.1016\/j.chemosphere.2021.130430_bib16","doi-asserted-by":"crossref","first-page":"1299","DOI":"10.4209\/aaqr.2012.12.0342","article-title":"Particle-size dust concentrations of polybrominated diphenyl ethers (PBDEs) in southern taiwanese houses and assessment of the PBDE daily intakes in toddlers and adults","volume":"14","author":"Chao","year":"2014","journal-title":"Aerosol. Air. Qual. Res."},{"issue":"7","key":"10.1016\/j.chemosphere.2021.130430_bib17","doi-asserted-by":"crossref","first-page":"728","DOI":"10.1016\/j.envint.2010.05.007","article-title":"Impact of non-occupational exposure to polybrominated diphenyl ethers on menstruation characteristics of reproductive-age females","volume":"36","author":"Chao","year":"2010","journal-title":"Environ. Int."},{"issue":"5","key":"10.1016\/j.chemosphere.2021.130430_bib18","doi-asserted-by":"crossref","DOI":"10.1007\/s42452-020-2642-2","article-title":"Determination of polybrominated diphenyl ethers and metabolites by single-drop microextraction and GC-MS\/MS","volume":"2","author":"Chen","year":"2020","journal-title":"Sn. Appl. Sci."},{"issue":"2","key":"10.1016\/j.chemosphere.2021.130430_bib19","doi-asserted-by":"crossref","first-page":"93","DOI":"10.1016\/j.bbapap.2004.08.007","article-title":"The oxidative environment and protein damage","volume":"1703","author":"Davies","year":"2005","journal-title":"BBA-Proteins. Proteom."},{"issue":"24","key":"10.1016\/j.chemosphere.2021.130430_bib20","doi-asserted-by":"crossref","first-page":"7413","DOI":"10.1021\/ja034142f","article-title":"A\u00a0proton-shuttle mechanism mediated by the porphyrin in benzene hydroxylation by cytochrome P450 enzymes","volume":"125","author":"de Visser","year":"2003","journal-title":"J.\u00a0Am. Chem. Soc."},{"issue":"29","key":"10.1016\/j.chemosphere.2021.130430_bib21","doi-asserted-by":"crossref","first-page":"6133","DOI":"10.1021\/jp9913012","article-title":"Zeolite structure and reactivity by combined quantum-Chemical\u2212Classical calculations","volume":"103","author":"de Vries","year":"1999","journal-title":"J.\u00a0Phys. Chem. B"},{"issue":"5","key":"10.1016\/j.chemosphere.2021.130430_bib22","doi-asserted-by":"crossref","first-page":"583","DOI":"10.1016\/S0045-6535(01)00225-9","article-title":"An overview of brominated flame retardants in the environment","volume":"46","author":"De Wit","year":"2002","journal-title":"Chemosphere"},{"issue":"3","key":"10.1016\/j.chemosphere.2021.130430_bib23","first-page":"223","article-title":"Identification of the metabolites of polybrominated diphenyl ether 99 and its related cytochrome P450s","volume":"24","author":"Dong","year":"2010","journal-title":"J.\u00a0Biomed. Res."},{"issue":"5","key":"10.1016\/j.chemosphere.2021.130430_bib24","doi-asserted-by":"crossref","first-page":"721","DOI":"10.1021\/tx300522u","article-title":"Biotransformation of 2,2\u2032,4,4\u2032-tetrabromodiphenyl ether (BDE-47) by human liver microsomes: identification of cytochrome P450 2B6 as the major enzyme involved","volume":"26","author":"Erratico","year":"2013","journal-title":"Chem. Res. Toxicol."},{"issue":"8","key":"10.1016\/j.chemosphere.2021.130430_bib25","doi-asserted-by":"crossref","first-page":"1697","DOI":"10.1021\/acs.jcim.8b00312","article-title":"Evaluation of AutoDock and AutoDock Vina on the CASF-2013 Benchmark","volume":"58","author":"Gaillard","year":"2018","journal-title":"J.\u00a0Chem. Inf. Model."},{"key":"10.1016\/j.chemosphere.2021.130430_bib26","doi-asserted-by":"crossref","first-page":"2467","DOI":"10.3390\/app9122467","article-title":"Analysis of the molecular interactions between cytochromes P450 3A4 and 1A2 and aflatoxins: a docking study","volume":"9","author":"Garc\u00eda-Montoya","year":"2019","journal-title":"Appl. Sci-Basel."},{"issue":"1","key":"10.1016\/j.chemosphere.2021.130430_bib27","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1002\/(SICI)1099-1352(199601)9:1<1::AID-JMR241>3.0.CO;2-6","article-title":"Automated docking of flexible ligands: applications of AutoDock","volume":"9","author":"Goodsell","year":"1996","journal-title":"J.\u00a0Mol. Recogn."},{"issue":"4","key":"10.1016\/j.chemosphere.2021.130430_bib28","doi-asserted-by":"crossref","first-page":"672","DOI":"10.1021\/tx500446c","article-title":"Primary role of cytochrome P450 2B6 in the oxidative metabolism of 2,2\u2032,4,4\u2032,6-pentabromodiphenyl ether (BDE-100) to hydroxylated BDEs","volume":"28","author":"Gross","year":"2015","journal-title":"Chem. Res. Toxicol."},{"key":"10.1016\/j.chemosphere.2021.130430_bib29","doi-asserted-by":"crossref","first-page":"26","DOI":"10.1016\/j.envres.2016.09.024","article-title":"Legacy and emerging flame retardants (FRs) in the freshwater ecosystem: a review","volume":"152","author":"Iqbal","year":"2017","journal-title":"Environ. Res."},{"issue":"2","key":"10.1016\/j.chemosphere.2021.130430_bib30","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","article-title":"Comparison of simple potential functions for simulating liquid water","volume":"79","author":"Jorgensen","year":"1983","journal-title":"J.\u00a0Chem. Phys."},{"key":"10.1016\/j.chemosphere.2021.130430_bib31","series-title":"Enzyme- and Transporter-Based Drug-Drug Interactions: Progress and Future Challenges","first-page":"3","article-title":"Enzymatic Basis of phase I and phase II drug metabolism","author":"Kadlubar","year":"2010"},{"issue":"4","key":"10.1016\/j.chemosphere.2021.130430_bib32","doi-asserted-by":"crossref","first-page":"582","DOI":"10.1007\/s00128-016-2026-x","article-title":"Estimation of anaerobic debromination rate constants of PBDE pathways using an anaerobic dehalogenation model","volume":"98","author":"Karakas","year":"2017","journal-title":"Bull. Environ. Contam. Toxicol."},{"issue":"9","key":"10.1016\/j.chemosphere.2021.130430_bib33","doi-asserted-by":"crossref","first-page":"4210","DOI":"10.1021\/acs.jmedchem.5b01146","article-title":"Structure-based inhibitor design for evaluation of a CYP3A4 pharmacophore model","volume":"59","author":"Kaur","year":"2016","journal-title":"J.\u00a0Med. Chem."},{"key":"10.1016\/j.chemosphere.2021.130430_bib34","doi-asserted-by":"crossref","first-page":"147","DOI":"10.1016\/j.envint.2014.01.006","article-title":"Levels and trends of PBDEs and HBCDs in the global environment: status at the end of 2012","volume":"65","author":"Law","year":"2014","journal-title":"Environ. Int."},{"issue":"5","key":"10.1016\/j.chemosphere.2021.130430_bib35","first-page":"602","article-title":"Hormone activity of hydroxylated polybrominated diphenyl ethers on human thyroid receptor-\u03b2: in\u00a0Vitro and in Silico investigations","volume":"118","author":"Li","year":"2009","journal-title":"Environ, Health. Resp"},{"issue":"4","key":"10.1016\/j.chemosphere.2021.130430_bib36","doi-asserted-by":"crossref","first-page":"704","DOI":"10.1002\/prot.20660","article-title":"Very fast empirical prediction and rationalization of protein pKa values","volume":"61","author":"Li","year":"2005","journal-title":"Proteins"},{"key":"10.1016\/j.chemosphere.2021.130430_bib37","doi-asserted-by":"crossref","first-page":"306","DOI":"10.1016\/j.ecoenv.2018.11.112","article-title":"Novel brominated flame retardant (NBFR) concentrations and spatial distributions in global fishmeal","volume":"170","author":"Li","year":"2019","journal-title":"Ecotoxicol. Environ. Saf."},{"issue":"5","key":"10.1016\/j.chemosphere.2021.130430_bib38","doi-asserted-by":"crossref","first-page":"287","DOI":"10.1016\/j.marpolbul.2011.04.019","article-title":"In\u00a0vitro profiling of endocrine disrupting potency of 2,2\u2019,4,4\u2019-tetrabromodiphenyl ether (BDE-47) and related hydroxylated analogs (HO-PBDEs)","volume":"63","author":"Liu","year":"2011","journal-title":"Mar. Pollut. Bull."},{"key":"10.1016\/j.chemosphere.2021.130430_bib39","doi-asserted-by":"crossref","first-page":"114558","DOI":"10.1016\/j.envpol.2020.114558","article-title":"Simultaneous disinfection of E. faecalis and degradation of carbamazepine by sulfate radicals: an experimental and modelling study","volume":"263","author":"Liu","year":"2020","journal-title":"Environ. Pollut."},{"issue":"2","key":"10.1016\/j.chemosphere.2021.130430_bib40","doi-asserted-by":"crossref","first-page":"1156","DOI":"10.1021\/jp910127j","article-title":"Compound I reactivity defines alkene oxidation selectivity in cytochrome P450cam","volume":"114","author":"Lonsdale","year":"2010","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"10.1016\/j.chemosphere.2021.130430_bib41","doi-asserted-by":"crossref","first-page":"128181","DOI":"10.1016\/j.cej.2020.128181","article-title":"Mechanistic insight into superoxide radical-mediated degradation of carbon tetrachloride in aqueous solution: an in situ spectroscopic and computational study","volume":"410","author":"Luo","year":"2021","journal-title":"Chem. Eng. J."},{"issue":"11","key":"10.1016\/j.chemosphere.2021.130430_bib42","doi-asserted-by":"crossref","first-page":"1802","DOI":"10.1021\/tx900215u","article-title":"Human liver microsome-mediated metabolism of brominated diphenyl ethers 47, 99, and 153 and identification of their major metabolites","volume":"22","author":"Lupton","year":"2009","journal-title":"Chem. Res. Toxicol."},{"issue":"3","key":"10.1016\/j.chemosphere.2021.130430_bib43","doi-asserted-by":"crossref","first-page":"1025","DOI":"10.5194\/amt-9-1025-2016","article-title":"Size distribution of particle-associated polybrominated diphenyl ethers (PBDEs) and their implications for health","volume":"9","author":"Lyu","year":"2016","journal-title":"Atmos. Meas. Tech."},{"key":"10.1016\/j.chemosphere.2021.130430_bib44","doi-asserted-by":"crossref","first-page":"116746","DOI":"10.1016\/j.watres.2020.116746","article-title":"Determination and environmental implications of aqueous-phase rate constants in radical reactions","volume":"190","author":"Ma","year":"2021","journal-title":"Water Res."},{"issue":"6","key":"10.1016\/j.chemosphere.2021.130430_bib45","doi-asserted-by":"crossref","first-page":"599","DOI":"10.1002\/rcm.6136","volume":"26","author":"Marteau","year":"2012","journal-title":"Rapid Commun. Mass Spectrom."},{"key":"10.1016\/j.chemosphere.2021.130430_bib46","first-page":"564","article-title":"PBDE and PFOS inventory guidance for the Stockholm Convention","volume":"74","author":"Mellendorf","year":"2012","journal-title":"Organohalogen Compd."},{"issue":"3","key":"10.1016\/j.chemosphere.2021.130430_bib47","doi-asserted-by":"crossref","first-page":"708","DOI":"10.1007\/s11356-011-0602-5","article-title":"Acute toxicity of polybrominated diphenyl ethers (PBDEs) for turbot (psetta maxima) early life stages (ELS)","volume":"19","author":"Mhadhbi","year":"2012","journal-title":"Environ. Sci. Pollut. Res."},{"key":"10.1016\/j.chemosphere.2021.130430_bib48","doi-asserted-by":"crossref","DOI":"10.1155\/2013\/382184","article-title":"Efficient hepatic delivery of drugs: novel strategies and their significance","volume":"2013","author":"Mishra","year":"2013","journal-title":"BioMed Res. Int."},{"issue":"5","key":"10.1016\/j.chemosphere.2021.130430_bib49","first-page":"713","article-title":"Perinatal exposure to low doses of dioxin can permanently impair human semen quality","volume":"119","author":"Mocarelli","year":"2011","journal-title":"Environ, Health. Resp."},{"issue":"12","key":"10.1016\/j.chemosphere.2021.130430_bib50","doi-asserted-by":"crossref","first-page":"947","DOI":"10.1038\/nrc2015","article-title":"The role of cytochrome P450 enzymes in endogenous signalling pathways and environmental carcinogenesis","volume":"6","author":"Nebert","year":"2006","journal-title":"Nat. Rev. Canc."},{"issue":"2","key":"10.1016\/j.chemosphere.2021.130430_bib51","doi-asserted-by":"crossref","first-page":"932","DOI":"10.1021\/cr9002193","article-title":"Hydrocarbon hydroxylation by cytochrome P450 enzymes","volume":"110","author":"Ortiz","year":"2010","journal-title":"Chem. Rev."},{"issue":"10","key":"10.1016\/j.chemosphere.2021.130430_bib52","doi-asserted-by":"crossref","first-page":"667","DOI":"10.1007\/s00204-008-0332-8","article-title":"Inhibition and induction of human cytochrome P450 enzymes: current status","volume":"82","author":"Pelkonen","year":"2008","journal-title":"Arch. Toxicol."},{"issue":"1","key":"10.1016\/j.chemosphere.2021.130430_bib53","doi-asserted-by":"crossref","first-page":"93","DOI":"10.1289\/ehp.11660","article-title":"Hydroxylated metabolites of polybrominated diphenyl ethers in human blood samples from the United States","volume":"117","author":"Qiu","year":"2009","journal-title":"Environ. Health Perspect."},{"issue":"13","key":"10.1016\/j.chemosphere.2021.130430_bib54","doi-asserted-by":"crossref","first-page":"7220","DOI":"10.1021\/acs.est.8b00499","article-title":"Hydroxyl radical based photocatalytic degradation of halogenated organic contaminants and paraffin on Silica Gel","volume":"52","author":"Qu","year":"2018","journal-title":"Environ. Sci. Technol."},{"key":"10.1016\/j.chemosphere.2021.130430_bib55","doi-asserted-by":"crossref","first-page":"316","DOI":"10.1016\/j.watres.2014.10.017","article-title":"Ozonation of indigo enhanced by carboxylated carbon nanotubes: performance optimization, degradation products, reaction mechanism and toxicity evaluation","volume":"68","author":"Qu","year":"2015","journal-title":"Water Res."},{"issue":"1","key":"10.1016\/j.chemosphere.2021.130430_bib56","doi-asserted-by":"crossref","first-page":"38","DOI":"10.1021\/tx500444e","article-title":"Survey of human oxidoreductases and cytochrome P450 enzymes involved in the metabolism of xenobiotic and natural chemicals","volume":"28","author":"Rendic","year":"2015","journal-title":"Chem. Res. Toxicol."},{"issue":"10","key":"10.1016\/j.chemosphere.2021.130430_bib57","doi-asserted-by":"crossref","first-page":"1986","DOI":"10.1016\/j.chemosphere.2007.12.006","article-title":"ECOSAR model performance with a large test set of industrial chemicals","volume":"71","author":"Reuschenbach","year":"2008","journal-title":"Chemosphere"},{"issue":"10","key":"10.1016\/j.chemosphere.2021.130430_bib58","doi-asserted-by":"crossref","first-page":"1515","DOI":"10.1289\/ehp.9121","article-title":"Polybrominated diphenyl ether (PBDE) levels in an expanded market basket survey of US food and estimated PBDE dietary intake by age and sex","volume":"114","author":"Schecter","year":"2006","journal-title":"Environ. Health Perspect."},{"key":"10.1016\/j.chemosphere.2021.130430_bib59","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1016\/j.aquatox.2012.02.010","article-title":"Metabolism of polybrominated diphenyl ethers and tetrabromobisphenol A by fish liver subcellular fractions in\u00a0vitro","volume":"114","author":"Shen","year":"2012","journal-title":"Aquat. Toxicol."},{"issue":"1","key":"10.1016\/j.chemosphere.2021.130430_bib60","first-page":"1","article-title":"QUASI: a general purpose implementation of the QM\/MM approach and its application to problems in catalysis","volume":"632","author":"Sherwood","year":"2003","journal-title":"J.\u00a0Mol. Stru-theochem."},{"issue":"7","key":"10.1016\/j.chemosphere.2021.130430_bib61","doi-asserted-by":"crossref","first-page":"4209","DOI":"10.1021\/es505111r","article-title":"Oxidative degradation of decabromodiphenyl ether (BDE 209) by potassium permanganate: reaction pathways, kinetics, and mechanisms assisted by density functional theory calculations","volume":"49","author":"Shi","year":"2015","journal-title":"Environ. Sci. Technol."},{"issue":"3","key":"10.1016\/j.chemosphere.2021.130430_bib62","doi-asserted-by":"crossref","first-page":"136","DOI":"10.1016\/S0263-7855(96)00043-4","article-title":"DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package","volume":"14","author":"Smith","year":"1996","journal-title":"J.\u00a0Mol. Graph. Model."},{"issue":"2","key":"10.1016\/j.chemosphere.2021.130430_bib63","doi-asserted-by":"crossref","DOI":"10.1289\/ehp.11807","article-title":"Metabolism of polybrominated diphenyl ethers (PBDEs) by human hepatocytes in\u00a0Vitro","volume":"117","author":"Stapleton","year":"2009","journal-title":"Environ. Health Perspect."},{"issue":"3","key":"10.1016\/j.chemosphere.2021.130430_bib64","doi-asserted-by":"crossref","first-page":"308","DOI":"10.1289\/ehp.10536","article-title":"In Utero and lactational exposures to low doses of polybrominated diphenyl ether-47 alter the reproductive system and thyroid gland of female rat offspring","volume":"116","author":"Talsness","year":"2008","journal-title":"Environ. Health Perspect."},{"key":"10.1016\/j.chemosphere.2021.130430_bib65","doi-asserted-by":"crossref","first-page":"138887","DOI":"10.1016\/j.scitotenv.2020.138887","article-title":"Bidirectional transfer of halogenated flame retardants between the gastrointestinal tract and ingested plastics in urban-adapted ring-billed gulls","volume":"730","author":"Thaysen","year":"2020","journal-title":"Sci. Total Environ."},{"issue":"6","key":"10.1016\/j.chemosphere.2021.130430_bib66","doi-asserted-by":"crossref","first-page":"789","DOI":"10.1007\/s00128-009-9858-6","article-title":"Estimated PBDE and PBB congeners in soil from an electronics waste disposal site","volume":"83","author":"Wang","year":"2009","journal-title":"Bull. Environ. Contam. Toxicol."},{"key":"10.1016\/j.chemosphere.2021.130430_bib67","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.jhazmat.2018.04.057","article-title":"Debromination of polybrominated diphenyl ethers (PBDEs) and their conversion to polybrominated dibenzofurans (PBDFs) by UV light: mechanisms and pathways","volume":"354","author":"Wang","year":"2018","journal-title":"J.\u00a0Hazard Mater."},{"issue":"9","key":"10.1016\/j.chemosphere.2021.130430_bib68","doi-asserted-by":"crossref","first-page":"5126","DOI":"10.1021\/es203718u","article-title":"Computational toxicological investigation on the mechanism and pathways of xenobiotics metabolized by cytochrome P450: a case of BDE-47","volume":"46","author":"Wang","year":"2012","journal-title":"Environ. Sci. Technol."},{"key":"10.1016\/j.chemosphere.2021.130430_bib69","doi-asserted-by":"crossref","first-page":"143","DOI":"10.1016\/j.envint.2013.11.005","article-title":"Maternal dioxin exposure and pregnancy outcomes over 30 years of follow-up in Seveso","volume":"63","author":"Wesselink","year":"2014","journal-title":"Environ. Int."},{"issue":"8","key":"10.1016\/j.chemosphere.2021.130430_bib70","doi-asserted-by":"crossref","first-page":"1538","DOI":"10.1021\/acs.chemrestox.5b00127","article-title":"In silico investigation of the thyroid hormone activity of hydroxylated polybrominated diphenyl ethers","volume":"28","author":"Yu","year":"2015","journal-title":"Chem. Res. Toxicol."},{"issue":"3","key":"10.1016\/j.chemosphere.2021.130430_bib71","doi-asserted-by":"crossref","first-page":"512","DOI":"10.1016\/j.chemosphere.2013.06.024","article-title":"Quantum chemical and direct dynamic study on homogeneous gas-phase formation of PBDD\/Fs from 2,4,5-tribromophenol and 3,4-dibromophenol","volume":"93","author":"Yu","year":"2013","journal-title":"Chemosphere"},{"key":"10.1016\/j.chemosphere.2021.130430_bib72","doi-asserted-by":"crossref","first-page":"173","DOI":"10.1016\/j.jmgm.2018.01.005","article-title":"Theoretical insights into imidazolidine oxidation of imidacloprid by cytochrome P450 3A4","volume":"80","author":"Zheng","year":"2018","journal-title":"J.\u00a0Mol. Graph. Model."},{"key":"10.1016\/j.chemosphere.2021.130430_bib73","doi-asserted-by":"crossref","first-page":"30","DOI":"10.1016\/j.chemosphere.2016.02.054","article-title":"Oxidative metabolism of BDE-47, BDE-99, and HBCDs by cat liver microsomes: implications of cats as sentinel species to monitor human exposure to environmental pollutants","volume":"151","author":"Zheng","year":"2016","journal-title":"Chemosphere"},{"key":"10.1016\/j.chemosphere.2021.130430_bib74","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1016\/j.envint.2017.12.030","article-title":"Polybrominated diphenyl ethers (PBDEs) and hydroxylated PBDE metabolites (OH-PBDEs) in maternal and fetal tissues, and associations with fetal cytochrome P450 gene expression","volume":"112","author":"Zota","year":"2018","journal-title":"Environ. Int."}],"container-title":["Chemosphere"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0045653521009000?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0045653521009000?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,9,23]],"date-time":"2025-09-23T11:58:02Z","timestamp":1758628682000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0045653521009000"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,9]]},"references-count":74,"alternative-id":["S0045653521009000"],"URL":"https:\/\/doi.org\/10.1016\/j.chemosphere.2021.130430","relation":{},"ISSN":["0045-6535"],"issn-type":[{"value":"0045-6535","type":"print"}],"subject":[],"published":{"date-parts":[[2021,9]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Insights into the metabolic mechanism of PBDEs catalyzed by cytochrome P450 enzyme 3A4: A QM\/MM study","name":"articletitle","label":"Article Title"},{"value":"Chemosphere","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.chemosphere.2021.130430","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2021 Elsevier Ltd. All rights reserved.","name":"copyright","label":"Copyright"}],"article-number":"130430"}}