皮革及制鞋中常用苯及其胺、酚类衍生物的QSAR研究  

Study on the QSAR of Anilines and Phenols Used in Leather and Shoe Chemicals

作　　者：董伟[1] 何健锋[2] 温演庆[1] 黄旭[2] 金晶[1] 吴孟茹 陈学灿[3] 何有节[1] 

机构地区：[1]四川出入境检验检疫局,四川成都610041 [2]四川大学制革清洁技术国家工程实验室,四川成都610065 [3]福建出入境检验检疫局,福建福州350003

出　　处：《西部皮革》2013年第20期35-38,共4页West Leather

基　　金：国家质检总局科技计划项目(2012IK121);公益性行业科研专项经费(201310066)

摘　　要：定量构效关系(QSAR)已经广泛应用于生物、医药、化工等各大领域,在预测物质毒性方面表现出独有的优越性。本文通过建立一元线性回归方程和多元逐步线性回归方程分析皮革及制鞋生产中常用的苯胺苯酚类化合物的结构特征与生物毒性LC50的关系,所建立的多元逐步线性回归模型相关系数平方R2=0.905,经统计学指标检验证明该模型具有良好的稳定性和预测能力。这对制革与制鞋行业相关化合物使用的初筛和制革制鞋清洁化都具有重要意义。Quantitative Structure-Activity Relationship （QSAR） has been used in many fields and shows great superiority on its prediction of toxicity. The relationship between the chemicals structure of anilines and phenols usually used in the production of leather and shoe making and the toxicity were analyzed by setting up linear regression equations and multiple stepwise linear regressions equation in this paper, The results show that the R2 of multiple stepwise linear regression model reaches 0.905 and its stability is good enough to predict toxicity of anilines and phenols used in leather and shoe production. And the technology plays significant role on preliminary screening and clean making of leather chemicals and shoe chemicals.

关 键 词：定量构效关系 苯胺 苯酚 生物毒性 多元线性逐步回归 毒性预测 

分 类 号：TS57[轻工技术与工程—皮革化学与工程]