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

Yuyin、Lv、Chunsheng、Yin、Hongyan、Liu、Zhongsheng、Yi

2008Acta Scientiarum Naturalium Universitatis SunyatseniEnvironmental Science被引 14

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...

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Yuyin, Lv, Chunsheng, 等. 3D-QSAR study on atmospheric half-lives of POPs using CoMFA and CoMSIA[J]. Acta Scientiarum Naturalium Universitatis Sunyatseni, 2008.

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