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为探寻芳烃类有机物结构与正辛醇/水分配系数(-lgK_(ow))的关系,应用分子顶点及顶点相互作用矢量对芳烃类有机物进行了结构表征。采用多元线性回归及逐步回归建立了3个定量结构-性质关系的-lgK_(ow)模型。经过比较,发现模型M3具有最佳模拟结果,此时模型的复相关系数为0.946,标准偏差为0.392 。为检验模型的稳定性,采用留一法(leave-one-out)对模型进行了交互检验,复相关系数为0.920,标准偏差为0.429。
In order to explore the relationship between the structure of aromatic hydrocarbons and the n-octanol / water partition coefficient (-lgK ow), the structures of aromatic hydrocarbons were characterized by using the molecular vertex and vertex interaction vectors. Three multivariate linear regression and stepwise regression models were established for the lgK ow model with quantitative structure-property relationship. After comparison, it is found that the model M3 has the best simulation results. At this time, the model has a complex correlation coefficient of 0.946 and a standard deviation of 0.392. To test the stability of the model, the model was tested by leave-one-out method with a correlation coefficient of 0.920 and a standard deviation of 0.429.