硝基苯化合物生物毒性的定量构效关系研究  

Quantitative Structure-Activity Relationships (QSAR) of Biological Toxicity of Nitrobenzene Derivatives

作　　者：李仲[1] 

机构地区：[1]青海民族大学物理与电子信息工程学院

出　　处：《河南师范大学学报（自然科学版）》2010年第5期135-138,共4页Journal of Henan Normal University(Natural Science Edition)

摘　　要：为深入认识硝基苯类化合物活性与其结构之间的关系,基于逐步回归方法,建立了精度较高的QSAR多元回归模型.研究中提取了35种硝基苯类化合物的5种结构参数、5种量子化学描述符及1种分子指示变量.运用逐步回归方法进行了变量的压缩和选择.进而实施了多元回归分析,并由所得结果进行了硝基苯类化合物结构与生物毒性关系的理论解释.To further understand the quantitative structure-activity relationship（QSAR） of the 35 nitrobenzene derivatives and improve the prediction precision of QSAR models,a multiregression equation based on stepwise regression method,is proposed.In this study,the five structural parameters（σX,σα,σF,σR,π）,the five quantum chemical descriptors and the indicating variable of the 35 nitrobenzene derivatives are calculated.The algorithm stepwise regression method is performed for selection of the variables and the multiregression is carried out with satisfactory results.The biological toxicity mechanisms are discussed.

关 键 词：定量构效关系 硝基苯化合物 生物毒性 多元回归 结构参数 

分 类 号：O658[理学—分析化学]