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.
出处
《环境化学》
CAS
CSCD
北大核心
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
