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

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 regression coeffcient(q2)values of more than 0.69 and correlation coeffcient(r2)value of more than 0.84,which validated for their prediction,could be applied to predict unavailable data.