多溴代联苯醚及其代谢产物的正辛醇-空气分配系数的预测模型

Predicting the n-octanol/air partitioning coefficients of selected polybrominated diphenyl ethers and their metabolites

基于目前多溴代联苯醚(PBDEs)及其代谢产物羟基多溴代联苯醚(HO-PBDEs)和甲氧基多溴代联苯醚(Me O-PBDEs)类物质的正辛醇-空气分配系数(KOA)值严重缺乏的现状,使用量子化学方法,建立了PBDEs及其代谢产物的log KOA预测模型,并分析了影响该类物质在正辛醇相和空气相间分配的分子结构参数.所建立的模型具有良好的统计学性能,可以用于同系列物质的log KOA的预测,进而为该类物质的生态风险评价提供基础数据.

Polybrominated diphenyl ethers（ PBDEs） was originally designed as essentially inert flame retardants and had become wide-spread contaminants in environment. They could be transformed to hydroxylated PBDEs and methoxylated PBDEs through biological metabolism or oxidation by hydroxyl radicals in the atmosphere. These chemicals were persistent in environment,and had bioaccumulation and multiple endocrine-disrupting effects,resulted in adverse impact on ecological safety and human health. However,the n-octanol/air partition coefficient,KOA,which was recognized as the key descriptor to model the partitioning of chemicals between environmental organic phases and air,had been lacking for PBDEs and their metabolites. Thus it was developed a new prediction model for log KOAemploying quantum chemical approach and identified the important molecular structure parameters that could govern their partition behavior between n-octanol and air. The derived model had good fitting performance and robustness,and could be used to predict the log KOAvalues of the other PBDEs and HO/Me O-PBDE congeners.