卤代芳烃的定量结构与性质相关性(QSPR)

在分子拓扑理论基础上,定义了原子特征值iδ,由iδ建构基团染色指数mXA及其倒指数mXB,运用定量结构-性质相关技术研究了92个卤代芳烃分子的折光指数与分子结构的定量关系.通过多元回归的方法建立了mXA和mXB与折光指数的定量结构性质模型,回归方程的相关系数为0.902 6.对卤代芳烃折光指数的计算结果表明,预测值与实验值平均相对误差为0.47%.基团染色指数及其倒指数共同使用可以更好地反映出卤代芳烃的构效关系.采用留一法对模型进行交互检验,证明该模型具有很好的稳定性和预测功能.

Quantitative structure-property relationship of halogenated arenes

With the define of atomic characteristic value δi on the molecular topological theory,the value setting up the group dyeing index mXA and its inverted index mXB,this paper studies relationship between the refractive index and molecular strucure of 92 halogenated arenes by using quantitative structure-propoperty relationship technology.The reasonable molecular modeling equations were achieved by multiple regression for the prediction of the refractive index of halogenated arenes.The multiple regression equations are established,the correlation coefficient is 0.902 6.The calculated results show that the imputed refractive index of halogenated arenes were in good agreement with the experimental data,with mean velative deviation being 0.47%.The study showed that application group dyeing index and its inverted index simultaneously can reflect more completely the structure-property relationships of halogenated arenes.The performances of the models were tested through cross-validation by leave-one-out procedure,which shows the estimation stability and prediction of the models based on the group dyeing index are quite contented.