Document Detail


3D-QSAR study on atmospheric half-lives of POPs using CoMFA and CoMSIA.
MedLine Citation:
PMID:  19209628     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
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.
Authors:
Yuyin Lv; Chunsheng Yin; Hongyan Liu; Zhongsheng Yi; Yang Wang
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Publication Detail:
Type:  Comparative Study; Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Journal of environmental sciences (China)     Volume:  20     ISSN:  1001-0742     ISO Abbreviation:  J Environ Sci (China)     Publication Date:  2008  
Date Detail:
Created Date:  2009-02-12     Completed Date:  2009-03-19     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100967627     Medline TA:  J Environ Sci (China)     Country:  Netherlands    
Other Details:
Languages:  eng     Pagination:  1433-8     Citation Subset:  IM    
Affiliation:
Department of Materials and Chemical Engineering, Guilin University of Technology, Guilin 541004, China. lvyuyin@163.com
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MeSH Terms
Descriptor/Qualifier:
Air Pollutants / analysis,  chemistry*
Half-Life
Models, Molecular
Organic Chemicals / analysis,  chemistry*
Quantitative Structure-Activity Relationship
Chemical
Reg. No./Substance:
0/Air Pollutants; 0/Organic Chemicals

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