苯胺苯酚类LC_(50)的3D-QSAR模型建立与分析  

The Buliding and Analyse of 3D-QSAR Models of LC_(50) of Anilines and Phenols Used

作　　者：何健锋[1] 温演庆[2] 罗杨[2] 黄旭[1] 杨洁[2] 何有节[1] 

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

出　　处：《皮革科学与工程》2014年第1期44-47,52,共5页Leather Science and Engineering

基　　金：公益性行业科研专项经费项目(201310066)

摘　　要：使用比较分子立场分析法(CoMFA)和比较分子相似性分析法(CoMSIA)对30种涉及皮革及制品的苯胺苯酚类化合物进行了三维定量构效效应(3D-QSAR)分析。以此类化合物半数致死浓度LC50为参考,建立了3D-QSAR的CoMFA模型和CoMSIA模型。其中CoMFA模型q2=0.724,r2=0.953,CoMSIA模型q2=0.657,r2=0.904。这些参数符合模型稳定性要求,说明苯胺苯酚类化合物毒性与其结构具有良好的相关性。Comparative molecular field analysis （CoMFA） and Comparative molecular similarity indices analysis（CoMSIA） were performed on a series of 30 aldehydes and phenols usually involving to leather chemicals. The 3D-QSAR of COMFA and COMISA models were established based on their medlar/lethal concentration （LCs0）. In the CoMFA model, r2=0.724, q：=0.953; and in the CoMSIA model, r2=0.657, q2=0.904. The results shows that both models are effective and high pre- dictive; The activities of the aldehydes and phenols are relevant with their molecular structure.

关 键 词：3D—QSAR 苯胺 苯酚 LC50 COMFA COMSIA 毒性预测 

分 类 号：TS57[轻工技术与工程—皮革化学与工程]