酚类化合物的三维-定量结构与生物降解性关系(3D-QSBR)  

THREE DIMENSIONAL-QUANTITATIVE STRUCTURE-BIODEGRADABILITY RELATIONSHIP (3D-QSBR) ON PHENOLS

作　　者：罗坤[1] 高士祥[1] 张爱茜[1] 王连生[1] 

机构地区：[1]南京大学环境学院污染控制与资源化研究国家重点实验室,南京210093

出　　处：《环境化学》2009年第2期210-214,共5页Environmental Chemistry

基　　金：国家自然科学基金重点项目(20737001);国家自然科学基金(20677024)资助

摘　　要：利用比较分子场分析法(CoMFA)研究了32种酚类化合物的生物降解性与其结构间的三维定量关系,并利用分子场聚焦(Region Focus)和调整网格大小对模型进行改善,得到具有较强预测能力的3D-QSBR模型.结果表明:进行分子场聚焦和减小网格步长(Grid Spacing)均可改善模型质量,得到的最佳模型主成分数为4,交叉验证相关系数Q2为0.587,复相关系数R2为0.917,F值为57.654.The quantitative relationships between the biodegradability of 32 phenols and their structure were studied by using the Comparative Molecular Field Analysis（CoMFA） method. Refinements of the model were made by using Region Focus and adjustment of the Grid Spacing. A 3D-QSBR model with fine predictability was obtained comparing with literature. As indicated by the results, both Region Focus and decrease of the Grid Spacing can improve the model quality. The number of components, Q2, R2 and F of the best model are 4, 0. 587, 0. 917 and 57. 654 respectively. Factors affecting chemicals＇biodegradability were discussed.

关 键 词：酚类化合物 生物降解性 比较分子场分析 QSBR 

分 类 号：X132[环境科学与工程—环境科学]