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In this paper, the quantitative structure-activity relationship (QSAR) model of biological toxicity (-lgRBA) for 209 kinds of polybrominated diphenyl ethers (PBDEs) was established from view of substituents descriptors and quantum chemical parameters firstly. Then, they were divided into different groups based on their space conformation (regulated by substituent characters) and molecular symmetry firstly to analyze the relationship between biological toxicity and molecular symmetry of PBDEs. The results have shown that: the established QSAR model of biological toxicity possess good fitness, robustness and predictability for PBDEs based on selected independent variables; 209 congeners can be divided into 7 groups, and the specific biological toxicity sequence is: G1 (Group1) <G3<G6<G5<G7<G2<G4, because the steric hindrance of vertical configuration is not conducive to the binding with aryl hydrocarbon receptor (low biological toxicity).

Grouping and Biological Toxicity Analyzing of Polybrominated Diphenyl Ethers based on Space Conformation and Molecular Symmetry