一种新型拓扑分子表征方法的应用研究  

APPLICATION OF A NOVEL MOLECULAR TOPOLOGICAL REPRESENTATION

作　　者：仝建波[1,2] 李云飞[1,2] 刘淑玲[1,2] 车挺[1,2] 王平[1,2] 石强强[1,2] 

机构地区：[1]陕西科技大学化学与化工学院,西安710021 [2]教育部轻化工助剂化学与技术重点实验室陕西科技大学,西安710021

出　　处：《环境化学》2010年第6期1167-1171,共5页Environmental Chemistry

基　　金：陕西省教育厅专项科研计划项目[09JK358];陕西省自然科学基础研究计划项目[2009JQ2005];陕西科技大学研究生创新基金

摘　　要：采用本实验室新近提出的新型广义相关指数表征41个烃基酚类环境毒物结构并与其活性建立定量构效相关模型.采用逐步回归对变量进行筛选后,运用多元线性回归建模的复相关系数(Rcum)、交互校验的复相关系数(Qcum)和外部样本检验复相关系数(Qext)分别为Rcum=0.967、Qcum=0.931与Qext=0.944,优于文献中的报道值.模型具有良好的稳定性和预测能力,表明此类新型广义相关指数能较好地表征该类分子结构信息,值得进一步推广应用。A newly developed generalized correlative index（GCI） was used to describe the chemical structure of alkylphenols（APs）.After the structural characterization,the descriptors obtained were screened by stepwise multiple regression（SMR）.The cumulative multiple correlation coefficient（Rcum）,cumulative leave-one-out cross-validated（Qcum） and predicted values versus experimental ones of external samples（Qext） were Rcum = 0.967,Qcum = 0.931 and Qext = 0.944,respectively,which were better than previous report.The result showed that the model had favorable stability and good prediction capabilities and the GCI was applicable to the molecular structural characterization and biological activity prediction.

关 键 词：广义相关指数 烃基酚类化合物 定量结构毒性关系 持久性有机污染物 

分 类 号：O621.13[理学—有机化学]