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Published on: August 28, 2019
Quantitative structure-activity relationship for prediction of the toxicity of polybrominated diphenyl ether (PBDE)
Yawei Wang1, Chunyan Zhao, Weiping Ma
1State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, P.O. Box 2871, Beijing 100085, China.
Abstract:
Levels of Polybrominated diphenyl ether (PBDEs) are increasing in the environment due to their use as flame retardants. The similarities of structure to polychlorinated biphenyl (PCB) congeners suggest that they may share similar toxicological properties, such as hepatic enzyme induction. In this work, quantitative structure-activity relationship (QSAR) models were constructed based on 406 descriptors for the logarithm of toxicology index (aryl hydrocarbon receptor relative binding affinities, AhR, I) of 18 PBDE congeners. The method used for building model is the Heuristic method, which is included in comprehensive descriptors for structural and statistical analysis (CODESSA) software. The best regression model involved four descriptors, which were related to the conformational changes, atomic reactivity, molecular electrostatic field, and non-uniformity of mass distribution in a molecule of PBDEs, etc. The high square of the correlation coefficient R(2)(0.903) showed the model was satisfactory.
