(1) 中国科学院环境过程与生态修复重点实验室中国科学院烟台海岸带研究所

The widespread production and use of brominated flame retardants (BFRs) can cause ecological and health risks. BFRs have been commonly detected in environmental media and organisms. BFRs and their metabolites may induce neurotoxicity,genotoxicity,developmental toxicity and endocrine disrupting effects. Hence,more attention should be paid on the environmental and health risks of BFRs. Computational toxicology has been applied as an effective and economic method to analyze the microscopic mechanisms. The molecular mechanisms of toxicity for BFRs have been studied by computational toxicology. On the one hand,computational toxicology,as a vibrant analytical method,has been used to give a theoretical study on the environmental behavior and fate of BFRs. On the other hand,it also has been applied to illustrate the toxicity mechanisms of BFRs and their metabolites. The techniques of computational toxicology include Analogue Markov Chain Monte Carlo (AMCMC),the quantum chemistry calculation,molecular docking,molecular dynamics (MD) simulation and quantitative structure-activity relationship (QSAR) model,etc. Based on reviewing relevant researches,it was found that the environmental behavior and toxic effects of BFRs were correlated to their structures. The ecological and health risks of BFRs were evaluated to better understand the toxicity mechanisms and provide the development prospects of BFRs.