CAJ | 학술논문

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（MeO－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。
기우목전다추대련분미（ PBDEs）급기대사산물간기다추대련분미（ HO－PBDEs）화갑양기다추대련분미（MeO－PBDEs）류물질적정신순－공기분배계수（KOA）치엄중결핍적현상，사용양자화학방법，건립료PBDEs급기대사산물적log KOA예측모형，병분석료영향해류물질재정신순상화공기상간분배적분자결구삼수。소건립적모형구유량호적통계학성능，가이용우동계렬물질적log KOA적예측，진이위해류물질적생태풍험평개제공기출수거。
Polybrominated diphenyl ethers ( PBDEs) was originally designed as essentially inert flame retard-ants 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 atmos-phere.These chemicals were persistent in environment, and had bioaccumulation and multiple endocrine-dis-rupting 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 KOA employing quantum chemical approach and identified the impor-tant 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 KOA values of the other PBDEs and HO/MeO-PBDE congeners.