Journal
JOURNAL OF ENVIRONMENTAL SCIENCES
Volume 20, Issue 12, Pages 1433-1438Publisher
SCIENCE PRESS
DOI: 10.1016/S1001-0742(08)62545-0
Keywords
POPs; CoMFA; CoMSIA; 3D-QSAR; atmospheric half-life
Categories
Funding
- Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry
- National Natural Science Foundation of China [30470918]
Ask authors/readers for more resources
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-fife 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 (q(2)) values of more than 0.69 and correlation coefficient (r(2)) value of more than 0.84, which validated for their prediction, could be applied to predict unavailable data.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available