Predicting bioconcentration factor values of organic pollutants based on MEDV descriptors derived QSARs

The molecular electronegativity-distance vector (MEDV) is employed to describe the chemical structure of organic pollutants. Quantitative linear relationships between the molecular descriptors and BCF values are developed by best subset regression and partial least square regression analysis. The ma...

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Bibliographic Details
Published in:Science China. Chemistry 2007-10, Vol.50 (5), p.587-592
Main Authors: Cui, ShiHai, Yang, Jing, Liu, ShuShen, Wang, LianSheng
Format: Article
Language:English
Subjects:
Electronegativity
Pollutants
Regression analysis
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Summary:The molecular electronegativity-distance vector (MEDV) is employed to describe the chemical structure of organic pollutants. Quantitative linear relationships between the molecular descriptors and BCF values are developed by best subset regression and partial least square regression analysis. The main structural factors influencing the bioactivities are -CH2, -X, -C≮, -C≮, -O-. The high values of r2 and q2LOO present good estimation ability and stability of models. The prediction power for external samples is validated by the model developed from the training set.
ISSN:1006-9291
1674-7291
1862-2771
1869-1870
DOI:10.1007/s11426-007-0113-x