溴系阻燃剂毒理效应的计算模拟预测与环境风险评估进展

Advances in Computational Simulation and Environmental Risk Assessment on the Toxicological Effects of Brominated Flame Retardants

溴系阻燃剂(brominated flame retardants,BFRs)作为生产和使用量巨大的有机阻燃剂,在环境介质和生物体内被广泛检出。BFRs及其代谢产物会对生物体造成神经毒性、遗传毒性、发育毒性及内分泌干扰效应等,环境和健康风险得到日益广泛的关注。国内外学者通过最小二乘法(LS)和类似马尔可夫链蒙特卡罗算法(AMCMC)等统计分析方法建立了BFRs在环境中转化和归趋的预测模型,采用分子对接、分子动力学模拟和定量结构-活性关系(QSAR)模型等方法分析了BFRs及其代谢产物毒性作用的微观机制。综合近年来国内外的相关研究,发现BFRs的结构(取代基的类型和数量)会影响其环境行为和毒理效应,在总结研究成果的基础上,对BFRs的生态和健康风险进行评估,为其未来的研究和发展方向提供参考。

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.