苯胺类化合物毒性的QSAR研究  

QSAR study on toxicity of aniline compounds

作　　者：陈玲玲 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641100

出　　处：《计算机与应用化学》2017年第12期934-939,共6页Computers and Applied Chemistry

基　　金：2017年内江师范学院"大学生创新创业训练计划"项目(X2017057)

摘　　要：以有机化合物分子中的非氢原子及非氢原子之间的关系为结构描述符,对部分苯胺类化合物结构进行了参数化表征,运用逐步回归(SMR)及多元线性回归(MLR)进行了化合物结构与毒性关系研究,得到了两个QSAR模型。两模型的相关系数(R)分别为0.945和0.958,标准误差(SD)分别为0.216和0.196;"留一法"交互检验的相关系数(RCV)分别为0.932和0.939,标准误差(SDCV)分别为0.240和0.235。结果表明,所建模型具有良好的稳定性与预测能力。The different non-hydrogen atoms of organic molecules and the relationship between them were calculated as the descriptors, molecular structure of some amines were characterized. The stepwise regression（SMR） and the multiple linear regression（MLR） methods were used to study the relationship between structure and toxicity of the compounds, and two QSAR models were built up. The correlation coefficients（R） of the two models were 0.945 and 0.958, the standard deviations（SD） were 0.216 and 0.196; ＂leave one out＂ cross-validation correlation coefficients（RCV） were 0.932 and 0.939, the standard deviations（SDCV） were 0.240 and 0.235, respectively. The results showed that the stability and predictability of models were good.

关 键 词：苯胺类化合物 结构描述符 生物毒性 结构-毒性关系 

分 类 号：O622.6[理学—有机化学]