QQ客服 官方微博 反馈留言

	Quantum chemical simulations revealed the toxicokinetic mechanisms of organic phosphorus flame retardants catalyzed by P450 enzymes
	Fu, Zhiqiang1; Chen, Jingwen1; Wang, Yong2; Hong, Huixiao3; Xie, Hongbin1
刊名	JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART C-ENVIRONMENTAL CARCINOGENESIS & ECOTOXICOLOGY REVIEWS
	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
出版者	TAYLOR & FRANCIS INC
WOS记录号	WOS:000461662500007
内容类型	期刊论文
URI标识	http://www.corc.org.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.

个性服务

查看访问统计

相关权益政策

暂无数据

收藏/分享

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。