In Silico Investigation of the Thyroid Hormone Activity of Hydroxylated Polybrominated Diphenyl Ethers

doi:10.1021/acs.chemrestox.5b00127

	In Silico Investigation of the Thyroid Hormone Activity of Hydroxylated Polybrominated Diphenyl Ethers
	Yu, HY; Wondrousch, D; Li, F; Chen, JR; Lin, HJ; Ji, L; Yu, HY (reprint author), Zhejiang Normal Univ, Coll Geog & Environm Sci, Yingbin Ave 688, Jinhua 321004, Peoples R China. yhy@zjnu.cn; jilienv@zju.edu.cn
发表期刊	CHEMICAL RESEARCH IN TOXICOLOGY
ISSN	0893-228X
	2015-08-01
卷号	28 期号:8 页码:1538-1545
DOI	10.1021/acs.chemrestox.5b00127
产权排序	[Yu, Haiying; Chen, Jianrong; Lin, Hongjun] Zhejiang Normal Univ, Coll Geog & Environm Sci, Jinhua 321004, Peoples R China; [Wondrousch, Dominik] Helmholtz Ctr Environm Res, UFZ Dept Ecol Chem, D-04318 Leipzig, Germany; [Wondrousch, Dominik] Tech Univ Bergakad Freiberg, Inst Organ Chem, D-09596 Freiberg, Germany; [Li, Fei] Chinese Acad Sci, Yantai Inst Coastal Zone Res, Yantai 264003, Peoples R China; [Ji, Li] Zhejiang Univ, Coll Environm & Resource, Hangzhou 310058, Zhejiang, Peoples R China
作者部门	中科院海岸带环境过程与生态修复重点实验室
英文摘要	Polybrominated diphenyl ethers (PBDEs) have been shown to have a disruptive effect on the thyroid hormone system, and one possible mechanism is the direct binding of their hydroxylated metabolites (HO-PBDEs) to thyroid hormone receptors (TRs). However, the experimental data on the thyroid hormone activity of HO-PBDEs are limited, and the molecular interaction mechanism remains unclear, impeding the ecological risk assessment for these widespread contaminants. In the present research, a quantum chemical approach was developed to predict the thyroid hormone activity of HO-PBDEs using the electronic structure parameters of neutral molecules. The ab initio HF/6-31G** algorithm was employed to optimize the molecular geometry and to calculate local molecular parameters regarding effective energy and electron transfer amount. The mechanistic analysis shows that the ability of the hydroxyl oxygen and hydrogen atom to donate or accept additional electron charges is an important property affecting the chemical activity of the thyroid hormone. The derived regression model was shown to have a good statistical performance and could be used to predict the thyroid hormone activity of other HO-PBDE congeners for which experimental measurements are not possible or are restricted. Therefore, the model has the potential to be a useful tool in the application of integrated testing strategies.
文章类型	Article
收录类别	SCI
语种	英语
关键词[WOS]	BROMINATED FLAME RETARDANTS ; MOLECULAR-ORBITAL CALCULATIONS ; RADICAL RATE CONSTANTS ; ORGANIC-COMPOUNDS ; BALTIC SEA ; OH ; METABOLITES ; RECEPTORS ; MECHANISM ; BLOOD
研究领域[WOS]	Pharmacology & Pharmacy ; Chemistry ; Toxicology
WOS记录号	WOS:000359824300004
引用统计	被引频次：22[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.yic.ac.cn/handle/133337/9283
专题	中国科学院海岸带环境过程与生态修复重点实验室
通讯作者	Yu, HY (reprint author), Zhejiang Normal Univ, Coll Geog & Environm Sci, Yingbin Ave 688, Jinhua 321004, Peoples R China. yhy@zjnu.cn; jilienv@zju.edu.cn
推荐引用方式 GB/T 7714	Yu, HY,Wondrousch, D,Li, F,et al. In Silico Investigation of the Thyroid Hormone Activity of Hydroxylated Polybrominated Diphenyl Ethers[J]. CHEMICAL RESEARCH IN TOXICOLOGY,2015,28(8):1538-1545.
APA	Yu, HY.,Wondrousch, D.,Li, F.,Chen, JR.,Lin, HJ.,...&jilienv@zju.edu.cn.(2015).In Silico Investigation of the Thyroid Hormone Activity of Hydroxylated Polybrominated Diphenyl Ethers.CHEMICAL RESEARCH IN TOXICOLOGY,28(8),1538-1545.
MLA	Yu, HY,et al."In Silico Investigation of the Thyroid Hormone Activity of Hydroxylated Polybrominated Diphenyl Ethers".CHEMICAL RESEARCH IN TOXICOLOGY 28.8(2015):1538-1545.

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