摘要
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 regre...
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 regre...
基金
supported by the Scientific ResearchFoundation for the Returned Overseas Chinese Scholars,State Education Ministry,
the National Natural ScienceFoundation of China(No.30470918).
