取代芳烃结构与生物活性关系研究  

Quantitative Structure-Biological Activity Relationships of Substituted Aromatic Compounds

作　　者：廖立敏[1] 李建凤[2] 朱万平[2] 杨娟[2] 李志良[2] 

机构地区：[1]内江师范学院化学与生命科学系,四川内江641112 [2]重庆大学化学化工学院,重庆400044

出　　处：《内江师范学院学报》2007年第4期64-67,共4页Journal of Neijiang Normal University

摘　　要：根据非氢原子类型分类、基于非氢原子相对电负性和非氢原子间距离等进行计算得到的分子电性距离矢量(MEDV)为描述子,对取代芳烃的结构进行表征.用多元线性回归(MLR)方法,研究并建立了取代芳烃定量结构-急性毒性(QSAR)关系的6变量模型,其复相关系数为0.970;采用SPSS统计处理软件对变量进行逐步回归(SMR)筛选后,建立了5变量的QSAR模型,其复相关系数为0.964.上述模型对26个取代芳烃的急性毒性的预测值与实验值能较好吻合.留一法进行交互检验,结果表明所建模型具有良好的稳定性和预测能力.A novel molecular electronegativity distance vector （ MEDV ） , which has been developed according to classification of the types of non-hydrogen atoms, is used to describe the chemical structure of a series of substituted aromatic compounds. The MEDV descriptors can be calculated through a relative electronegativity and a relative distance of the substituted aromatic compounds atoms. The QSAR model of 6 variables of the substituted aromatic compounds is built by multiple linear regression （MLR） with the correlation coefficients （R） of molecular modeling being 0. 970, and a new model of 5 descriptors can be obtained by stepwise multiple regression （SMR） using SPSS software with the correlation coefficient （R） of modeling being 0. 964. The predicted acute toxicities of studied compounds have been proved to be consistent with the observed ones. Cross-validation of the models, which contain selected vectors, are performed by leave-one- out procedure （LOO） and the results show that the models constructed can provide estimation stability and favorable predictive ability.

关 键 词：取代芳烃 描述子 分子电距矢量 定量结构活性相关 

分 类 号：O651[理学—分析化学] X174[理学—化学]