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建立了计算多氯联苯辛醇/水分配系数的数学表达式.用abinitio方法计算体系的能量,进一步计算了辛醇/水分配系数.结果表明:多氯联苯中的Cl越多,辛醇/水分配系数的数值越大;体系中C—Cl基团与水的作用能小于C—H基团与水的作用能,联苯中的H被Cl取代后,辛醇/水分配系数增加.
A mathematical expression for calculating the octanol / water partition coefficient of polychlorinated biphenyls was established. The energy of the system was calculated by abinitio method and the octanol / water partition coefficient was calculated. The results showed that the more Cl in polychlorinated biphenyls The larger the value of alcohol / water partition coefficient, the smaller the effect of C-Cl group and water on the system is, the smaller the C-H group and water can be. The octanol / water partition coefficient increase.