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以已知18种多溴二苯醚(polybrominated diphenyl ethers,PBDEs)芳香烃受体结合能力实验值为因变量,构建基于取代基参数的PBDEs芳香烃受体结合能力定量构效关系模型以补足PBDEs芳香烃受体结合能力值,借助全析因实验的分析方法研究不同取代位置对PBDEs芳香烃受体结合能力的主效应及二阶交互效应,并分别从总取代基数、两苯环取代相似性、同一苯环取代基分布性综合研究PBDEs取代特征对芳香烃受体结合能力的影响规律.研究表明:PBDEs芳香烃受体结合能力受各取代位置主效应和二阶交互效应的显著影响,邻位取代基可显著降低PBDEs芳香烃受体结合能力,对位取代基则显著增强,间位取代基主效应较弱,主要通过与邻对位取代基间的二阶交互效应影响PBDEs芳香烃受体结合能力;总取代基数、两苯环取代相似性与PBDEs芳香烃受体结合能力无显著相关性,而同一苯环上取代基间分散性越大,同系物芳香烃受体结合能力越小.
Based on the known experimental data of the binding capacity of 18 aromatic hydrocarbon receptors of polybrominated diphenyl ethers (PBDEs), a quantitative structure-activity relationship model based on the substituent parameters of PBDEs aromatic hydrocarbon receptor binding ability was constructed to make up PBDEs Aromatics receptor binding ability values, with the help of analytical method of full analysis of the experimental study of different substitution positions on the binding capacity of PBDEs aromatic hydrocarbon receptor main effect and second-order interaction effects, and from the total number of substituents, two benzene ring substitution similarity , The distribution of substituent groups on the same benzene ring comprehensively studied the influence of the substitution characteristics of PBDEs on the binding ability of aromatic hydrocarbon receptors.The results showed that the binding ability of aromatic hydrocarbon receptors of PBDEs was significantly influenced by the main and second- The substituents of PBDEs can significantly reduce the binding capacity of aromatic hydrocarbon receptors, the para-substituents are significantly enhanced, and the main effect of meta-substituents is weaker. The effects of the second-order interaction between ortho-para substituents on the aromatic hydrocarbon of PBDEs There was no significant correlation between the number of total substituents, the similarity of two benzene ring substitutions and the binding ability of PBDEs aromatic hydrocarbon receptors, while the distribution of substituents on the same benzene ring was not significant The greater the sex, the less homologous aromatic hydrocarbon receptor binding.