咪唑类离子液体毒性的QSAR/QSPR研究  

QSAR/QSPR for Predicting the Toxicity of Imidazolium Ionic Liquids

作　　者：赵继红[1] 赵永升[1] 张宏忠[1] 张香平[2] 

机构地区：[1]郑州轻工业学院材料与化学工程学院,郑州450002 [2]中国科学院过程工程研究所,北京100190

出　　处：《环境科学》2013年第5期1882-1886,共5页Environmental Science

基　　金：国家自然科学基金重点项目(21036007)

摘　　要：离子液体因其独特的物化性质广受关注,被誉为"新一代绿色溶剂".用定量结构-性质/活性相关(QSAR/QSPR)方法建立了43种咪唑类离子液体毒性的多元线性回归预测模型,并用10种物质进行了外部测试.模型中包含了启发式算法筛选出的6个结构描述符,其统计数据分别为R2=0.921,R2CV=0.894,F=70.35,S2=0.098,外部测试集的R2=0.952.结果表明,该模型具有良好的可靠性,可用于咪唑类离子液体的毒性预测.Ionic liquids have received lots of attention due to their physical and chemical characteristics.They are honoured the sustainable ＂Green Solvent＂.In this paper,the QSPR/QSAR（quantitative structure-property/activity relationships） method was used to study the quantitative relationship between the toxicity and structure of 43 kinds of imidazolium ionic liquids,10 kinds of substances were used to carry out the external test.The model contains six structural descriptors selected from Heuristic Method,and R2,R2CV,F and S2 of the model were 0.921,0.894,70.35,0.098 respectively.Test set was used to conduct external validation,and the R2 was 0.952.The result showed that this model had good reliability,and can be used to predict the toxicity of imidazolium ionic liquids.

关 键 词：离子液体 毒性 QSPR QSAR 启发式算法 模型 

分 类 号：X174[环境科学与工程—环境科学]