基于分子电性距离矢量的酚类结构与活性关系  

Quantitative Structure-activity Relationship of Substituted Phenol Based on Molecular Electronegative Distance Vector

作　　者：刘红霞[1,2] 李琼[1] 吴风林[1] 

机构地区：[1]湖北理工学院环境科学与工程学院,湖北黄石435003 [2]湖北理工学院矿区环境污染控制与修复湖北省重点实验室,湖北黄石435003

出　　处：《湖北理工学院学报》2015年第3期26-30,36,共6页Journal of Hubei Polytechnic University

基　　金：湖北理工学院自然科学类青年项目(项目编号:10yjz18Q)

摘　　要：为分析取代苯酚定量结构与生物活性关系(QSAR),根据非氢原子相对电负性和非氢原子间距离计算得到25种取代苯酚的分子电性距离矢量(MEDV),采用多元线性回归(MLR)方法建立取代苯酚MEDV与生物活性的6变量模型。结果表明,所建模型相关系数(R)为0.676,对25种取代苯酚类化合物毒性的预测值与实验值能较好吻合。因此,所建模型以MEDV作为描述子进行OSAR研究具有一定的预测能力。Molecular electronegative distance vector method （MEDV） was used to describe the chemical struc- ture of 25 substituted phenols. The MEDV descriptors were calculated through relative electronegativity and relative distance of the non - hydrogen atoms in the molecular structures of substituted phenols. The quantita- tive structure -activity relationship （QSAR） model of 6 variables of the substituted phenols was built up by multiple linear regression （MLR）. The results showed that the correlation coefficients （R） of molecular mod- el was 0. 676, and the predicted and observed toxicities of most studied compounds had been proved to be in accord. As a result, the model constructed by MEDV for the study of QSAR can provide favorable predictive ability.

关 键 词：分子电性距离矢量(MEDV) 取代苯酚 定量结构与生物活性关系(QASR) 

分 类 号：X82[环境科学与工程—环境工程]