Quantitative structure-activity relationship models for prediction of the toxicity of polybrominated diphenyl ether congeners

CORC > 生态环境研究中心 > 中国科学院生态环境研究中心 > 环境化学与生态毒理学国家重点实验室

	Quantitative structure-activity relationship models for prediction of the toxicity of polybrominated diphenyl ether congeners
	Wang, YW; Liu, HX; Zhao, CY; Liu, HX; Cai, ZW; Jiang, GB
刊名	ENVIRONMENTAL SCIENCE & TECHNOLOGY
	2005
卷号	39 期号:13 页码:4961-4966
英文摘要	Levels of polybrominated diphenyl ethers (PBDEs) are increasing in the environment and may cause long-term health problems in humans. The similarity in the chemical structures of PBDEs and other halogenated aromatic pollutants hints on the possibility that they might share similar toxicological effects. In this work, three-dimensional quantitative structure activity relationships (3-D-QSAR) models, using comparative molecular field analysis (CoMFA) and comparative similarity indices analysis (CoMSIA), were built based on calculated structural indices and a reported experimental toxicology index (aryl hydrocarbon receptor relative binding affinities, RBA) of 18 PBDEs congeners, to determine the factors required for the RBA of these HIDES. After performing leave-one-out cross-validation, satisfactory results were obtained with cross-validation Q(2) and R-2 values of 0.580 and 0.995 by the CoMFA model and 0.680 and 0.982 by the CoMSIA model, respectively. The results showed clearly that the nonplanar conformations of PBDEs result in the lowest energy level and that the electrostatic index was the main factor reflecting the RBA of PBDEs. The two QSAR models were then used to predict the RBA value of 46 PBDEs for which experimental values are unavailable at present.
学科主题	Engineering ; Environmental Sciences & Ecology
研究领域[WOS]	Engineering ; Environmental Sciences & Ecology
WOS记录号	WOS:000230245500047
内容类型	期刊论文
源URL	[http://ir.rcees.ac.cn/handle/311016/23218]
专题	生态环境研究中心_环境化学与生态毒理学国家重点实验室
推荐引用方式 GB/T 7714	Wang, YW,Liu, HX,Zhao, CY,et al. Quantitative structure-activity relationship models for prediction of the toxicity of polybrominated diphenyl ether congeners[J]. ENVIRONMENTAL SCIENCE & TECHNOLOGY,2005,39(13):4961-4966.
APA	Wang, YW,Liu, HX,Zhao, CY,Liu, HX,Cai, ZW,&Jiang, GB.(2005).Quantitative structure-activity relationship models for prediction of the toxicity of polybrominated diphenyl ether congeners.ENVIRONMENTAL SCIENCE & TECHNOLOGY,39(13),4961-4966.
MLA	Wang, YW,et al."Quantitative structure-activity relationship models for prediction of the toxicity of polybrominated diphenyl ether congeners".ENVIRONMENTAL SCIENCE & TECHNOLOGY 39.13(2005):4961-4966.