Quantitative Structure-Activity Relationship Models for Prediction of the Toxicity of Polybrominated Diphenyl Ether Congeners

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• 作者：Yawei Wang ; Huanxiang Liu ; Chunyan Zhao ; Hanxia Liu ; Zongwei Cai ; and Guibin Jiang
• 刊名：Environmental Science & Technology
• 出版年：2005
• 出版时间：July 1, 2005
• 年：2005
• 卷：39
• 期：13
• 页码：4961 - 4966
• 全文大小：223K
• 年卷期：v.39,no.13(July 1, 2005)
• ISSN：1520-5851

文摘

Levels of polybrominated diphenyl ethers (PBDEs) areincreasing in the environment and may cause long-termhealth problems in humans. The similarity in the chemicalstructures of PBDEs and other halogenated aromaticpollutants hints on the possibility that they might sharesimilar toxicological effects. In this work, three-dimensionalquantitative 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 areported experimental toxicology index (aryl hydrocarbonreceptor relative binding affinities, RBA) of 18 PBDEscongeners, to determine the factors required for the RBAof these PBDEs. After performing leave-one-out cross-validation, satisfactory results were obtained with cross-validation Q² and R² values of 0.580 and 0.995 by the CoMFAmodel and 0.680 and 0.982 by the CoMSIA model,respectively. The results showed clearly that the nonplanarconformations of PBDEs result in the lowest energylevel and that the electrostatic index was the main factorreflecting the RBA of PBDEs. The two QSAR modelswere then used to predict the RBA value of 46 PBDEs forwhich experimental values are unavailable at present.