Quantum chemical simulations revealed the toxicokinetic mechanisms of organic phosphorus flame retardants catalyzed by P450 enzymes
文献类型：期刊论文
| 作者 | Fu, Zhiqiang1; Chen, Jingwen1; Wang, Yong2; Hong, Huixiao3; Xie, Hongbin1 |
| 刊名 | JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART C-ENVIRONMENTAL CARCINOGENESIS & ECOTOXICOLOGY REVIEWS
 |
| 出版日期 | 2018-10-02 |
| 卷号 | 36期号:4页码:272-291 |
| 关键词 | Phosphorus flame retardants P450 enzymes in silico metabolic products toxicokinetics |
| ISSN号 | 1059-0501 |
| DOI | 10.1080/10590501.2018.1537564 |
| 通讯作者 | Chen, Jingwen(jwchen@dlut.edu.cn) |
| 英文摘要 | The metabolic fate and toxicokinetics of organic phosphorus flame retardants catalyzed by cytochrome P450 enzymes (CYPs) are here investigated by in silico simulations, leveraging an active center model to mimic the CYPs, triphenyl phosphate (TPHP), tris(2-butoxyethyl) phosphate and tris(1,3-dichloro-2-propyl) phosphate as substrates. Our calculations elucidated key main pathways and predicted products, which were corroborated by current in vitro data. Results showed that alkyl OPFRs are eliminated faster than aryl and halogenated alkyl-substituted OPFRs. In addition, we discovered a proton shuttle pathway for aryl hydroxylation of TPHP and P = O bond-assisted H-transfer mechanisms (rather than nonenzymatic hydrolysis) that lead to O-dealkylation/dearylation of phosphotriesters. |
| 收录类别 | SCI |
| WOS关键词 | IN-VITRO METABOLISM ; TRIPHENYL PHOSPHATE ; HUMAN LIVER ; TRANSFORMATION PATHWAYS ; THERMAL-DECOMPOSITION ; ACTIVE-CENTER ; COMPOUND I ; CYTOCHROME-P450 ; BIOTRANSFORMATION ; PLASTICIZERS |
| WOS研究方向 | Oncology ; Environmental Sciences & Ecology ; Toxicology |
| WOS类目 | Oncology ; Environmental Sciences ; Toxicology |
| 语种 | 英语 |
| WOS记录号 | WOS:000461662500007 |
| 出版者 | TAYLOR & FRANCIS INC |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2555554 |
| 专题 | 寒区旱区环境与工程研究所 |
| 通讯作者 | Chen, Jingwen |
| 作者单位 | 1.Dalian Univ Technol, Sch Environm Sci & Technol, Key Lab Ind Ecol & Environm Engn MOE, Dalian 116024, Peoples R China 2.Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Oxo Synth & Select Oxidat, Lanzhou, Gansu, Peoples R China 3.US FDA, Natl Ctr Toxicol Res, Jefferson, AR 72079 USA |
| 推荐引用方式 GB/T 7714 | Fu, Zhiqiang,Chen, Jingwen,Wang, Yong,et al. Quantum chemical simulations revealed the toxicokinetic mechanisms of organic phosphorus flame retardants catalyzed by P450 enzymes[J]. JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART C-ENVIRONMENTAL CARCINOGENESIS & ECOTOXICOLOGY REVIEWS,2018,36(4):272-291. |
| APA | Fu, Zhiqiang,Chen, Jingwen,Wang, Yong,Hong, Huixiao,&Xie, Hongbin.(2018).Quantum chemical simulations revealed the toxicokinetic mechanisms of organic phosphorus flame retardants catalyzed by P450 enzymes.JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART C-ENVIRONMENTAL CARCINOGENESIS & ECOTOXICOLOGY REVIEWS,36(4),272-291. |
| MLA | Fu, Zhiqiang,et al."Quantum chemical simulations revealed the toxicokinetic mechanisms of organic phosphorus flame retardants catalyzed by P450 enzymes".JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART C-ENVIRONMENTAL CARCINOGENESIS & ECOTOXICOLOGY REVIEWS 36.4(2018):272-291. |
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来源：寒区旱区环境与工程研究所
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