使用比较分子场分析（CoMFA）和比较分子相似性指数分析（CoMSIA）对持久性有机污染物（POPs）大气半衰期进行的三维定量构效关系（3D-QSAR）研究。

3D-QSAR study on atmospheric half-lives of POPs using CoMFA and CoMSIA.

作者信息

Lv Yuyin, Yin Chunsheng, Liu Hongyan, Yi Zhongsheng, Wang Yang

机构信息

Department of Materials and Chemical Engineering, Guilin University of Technology, Guilin 541004, China.

出版信息

J Environ Sci (China). 2008;20(12):1433-8. doi: 10.1016/s1001-0742(08)62545-0.

DOI:10.1016/s1001-0742(08)62545-0

PMID:19209628

Abstract

3D-QSAR studies of persistent organic pollutants (POPs) screening for atmosphere persistence were performed by comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) methods. The mean and maximum half-life estimations for degradation in air of 49 UNEP POPs and possible POPs were modeled. Both groups' data have been modeled to obtain an average estimate and a predictive value for ranking and screening purposes. CoMFA and CoMSIA models have given cross-validation regression coefficient (q2) values of more than 0.69 and correlation coefficient (r2) value of more than 0.84, which validated for their prediction, could be applied to predict unavailable data.

摘要

通过比较分子场分析（CoMFA）和比较分子相似性指数分析（CoMSIA）方法，对持久性有机污染物（POPs）的大气持久性筛选进行了三维定量构效关系（3D-QSAR）研究。对49种联合国环境规划署（UNEP）持久性有机污染物和潜在持久性有机污染物在空气中降解的平均半衰期和最大半衰期估计值进行了建模。对两组数据都进行了建模，以获得用于排名和筛选目的的平均估计值和预测值。CoMFA和CoMSIA模型的交叉验证回归系数（q2）值大于0.69，相关系数（r2）值大于0.84，其预测有效性得到验证，可用于预测未知数据。