分子顶点相关指数用于卤代苯lgK_(ow)的预估  

Estimation and prediction of octanol-water partition coefficients of benzene halides by molecular vertexes correlative index

作　　者：廖立敏[1,2] 苏布道[1] 李建凤[1,2] 雷光东[1,2] 

机构地区：[1]内江师范学院资源与环境科学学院,四川内江641112 [2]重庆大学化学化工学院,重庆400044

出　　处：《计算机与应用化学》2011年第2期239-241,共3页Computers and Applied Chemistry

基　　金：四川省教育厅青年基金资助项目(09ZB036);四川省科技厅应用基础项目(2006j13-141)

摘　　要：为寻找卤代苯类化合物分子结构与正辛醇/水分配系数(lgK_(ow))的关系,通过定义分子顶点原子特征值,构建了1种分子顶点相关指数(molecular vertexes correlative index,MVCI),并用于卤代苯类化合物的结构表征。再分别利用多元线性回归(MLR)和偏最小二乘回归(PLSR)建模,同时采用内、外双重验证的办法深入分析和检验所得模型的稳定性和预测能力,模型拟合的复相关系数(R)分别为0.9945和0.9940;留一法(LOO)交互校验(CV)的复相关系数(R_(CV))分别为0.9913和0.9925。结果表明该相关指数具有较强的分子结构表达能力,所建模型具有良好的稳定性和预测能力,可用于卤代苯类化合物正辛醇/水分配系数(lgK_(ow))的预测。To explore the relationship between the molecular structures of benzene halides and octanol-water partition coefficients（lgK_（ow））,a new molecular structural characterization（MSC） method called molecular vertexes correlative index（MVCI） was constructed through defining the characteristic value of vertex atoms of the molecule.The index was used to describe the structures of benzene halides and two quantitative structure-property relationship（QSPR） models of octanol-water partition coefficients（lgK_（ow）） were obtained through multiple linear regressions （MLR） and partial least square regression（PLS）.The estimation stability and generalization ability of the models were strictly analyzed by both internal and external validations.The correlation coefficients（R） of the established MLR and PLS models were 0.9945 and 0.9940,respectively.The Leave-One-Out（LOO） Cross-Validation（CV） correlation coefficients（R_（CV）） were 0.9913 and 0.9925,respectively.The results showed that the index with a strong ability in molecular structural representation.The models with good stability and predictability can be used to predict the octanol-water partition coefficients（lgK_（ow）） of benzene halides.

关 键 词：卤代苯 正辛醇/分配系数 结构描述子 定量结构性质相关 

分 类 号：O625.21[理学—有机化学]