The electrical relationship between the different types of molecular vertices was constructed as structural descriptors.Then,structures of some chlorinated aromatic compounds were characterized.Seven structural descriptors,which were closely related to the structure of the compounds,were obtained.Two models of the relationship between the structure and half lethal concentration (-logLC50) to guppy were established through multiple linear regression (MLR) and partial least squares regression (PLS) methods.The correlation coefficients (r2) of the two models were 0.871 and 0.862.The cross-validation correlation coefficients (Q2) of "leave one out method" were 0.808 and 0.589,respectively.The results showed that the molecular structural descriptors could properly characterize the structural characteristics of the compounds.The models had good stability and prediction ability.%构建了不同类型的分子顶点之间的电性关系作为结构描述符,对部分含氯芳烃化合物结构进行了参数化表征,共得到7个与化合物结构密切相关的结构描述符.逐步回归(SMR)筛选变量后,分别运用多元线性回归(MLR)和偏最小二乘回归(PLS)建立了化合物结构与孔雀鱼半数致死浓度(-logLC50)之间的关系模型,两模型建模相关系数(r2)分别为0.871、0.862;“留一法”交互检验的相关系数(Q2)分别为0.808、0.589.结果表明分子结构描述符能恰当地表征化合物结构特征,所建模型具有良好的稳定性和预测能力.
展开▼
