Computational toxicological investigation on the mechanism and pathways of xenobiotics metabolized by cytochrome P450: A case of BDE-47

Environmental Science and Technology

Volumn 46, Issue 9, 2012, Pages 5126-5133

  Wang, Xingbao ^a,b   Wang, Yong ^c   Chen, Jingwen ^a   Ma, Yuqin ^b   Zhou, Jing ^a   Fu, Zhiqiang ^a  

^a DALIAN UNIVERSITY OF TECHNOLOGY   (China)

^b CHANGCHUN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^c DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SPECIES; AQUEOUS ENVIRONMENT; C ATOMS; COMPOUND I; CYTOCHROME P450; DEBROMINATION; DENSITY FUNCTIONALS; ENZYMATIC TRANSFORMATION; HYDROXYLATED POLYBROMINATED DIPHENYL ETHERS; POLARIZABLE CONTINUUM MODEL; POLYCYCLIC COMPOUNDS; RATE DETERMINING STEP; TRANSFORMATION MECHANISMS;

ATOMS; BIOCHEMISTRY; CATALYSIS; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; ETHERS; HYDROXYLATION; ORGANIC POLLUTANTS;

BROMINE COMPOUNDS;

BITHIONOL; BROMINE; CYTOCHROME P450; EPOXIDE; POLYBROMINATED DIPHENYL ETHER; XENOBIOTIC AGENT;

AQUEOUS SOLUTION; BIOTRANSFORMATION; CATALYSIS; CYTOCHROME; ETHER; METABOLISM; RISK ASSESSMENT; TOXICITY; XENOBIOTICS;

ARTICLE; BIOTRANSFORMATION; DEBROMINATION; DENSITY FUNCTIONAL THEORY; HYDROXYLATION; MOLECULAR DYNAMICS; NONHUMAN; SUBSTITUTION REACTION; TOXICOLOGICAL PARAMETERS; XENOBIOTIC METABOLISM;

ALGORITHMS; CYCLOHEXENES; CYTOCHROME P-450 ENZYME SYSTEM; EPOXY COMPOUNDS; POLYBROMINATED BIPHENYLS; XENOBIOTICS;

EID: 84860443525     PISSN: 0013936X     EISSN: 15205851     Source Type: Journal    
DOI: 10.1021/es203718u     Document Type: Article

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