氟化酚类化合物结构与生物毒性关系研究  

Structure-Toxicity Relationships of Fluorinated Phenolic Compounds

作　　者：谢永红[1] 廖立敏[1] 

机构地区：[1]内江师范学院化学化工学院,四川内江641112

出　　处：《河南师范大学学报（自然科学版）》2012年第2期112-114,共3页Journal of Henan Normal University(Natural Science Edition)

基　　金：四川省教育厅青年基金(09ZB036)

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16种氟化酚类化合物的结构进行了表征.运用多元线性回归(MLR)方法,研究并建立了氟化酚类化合物定量结构与生物毒性关系的5变量模型,其复相关系数(R)为0.914.上述模型对16种氟化酚类化合物毒性的预测值与实验值能较好吻合,留一法交互检验的复相关系数(RCV)为0.856.结果表明所建模型具有良好的稳定性和预测能力.A 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 fluorinated phenolic compounds. The MEDV descriptors are calculated through a relative eleetronegativity and a relative distance of the fluorinated phenolic com- pounds atoms. The QSAR model of 5 varieables of the fluorinated phenolic compounds is built up by multiple linear regression （MLR） and the correlation coefficients （R） of molecular modeling is 0. 914. The predicted and observed toxicities of studied compounds have been proved to be in accord. Cross-validation of the models, whicla contain selected vectors, are performed by leave- one - out procedure （LOO） and the satisfied results with correlation coefficients（RCV） of 0. 856; The results show that the models constructed can provide estimation stability and favorable predictive ability.

关 键 词：氟化酚类化合物 描述子 分子电距矢量 定量结构活性相关 

分 类 号：O641[理学—物理化学]