QSAR modeling of bioconcentration factors in fish based on fragment constants and structural correction factors.
The quantitative structure-activity relationship between the BCF and fragment constant of organic chemicals was studied using a database containing 337 experimental BCF values. The database covered a large variety of chemicals ranging from the very hydrophobic to the very hydrophilic with logKow values between 0.39 and 8.60. The structural features affecting the BCFs were identified and evaluated during a preliminary modeling. A final linear multivariate regression model was derived that was able to account for as much as 98.0% of the variation in the experimental BCF values. The mean absolute error for the final model was 0.315 log-units. In addition, the predictability and robustness of the model was also evaluated.
Tao
S
S
Department of Urban and Environmental Sciences, Peking University, Beijing, PR China. taos@urban.pku.edu.cn
Hu
H
H
Xu
F
F
Dawson
R
R
Li
B
B
Cao
J
J
D000818:Animals; D016208:Databases, Factual; D005399:Fishes / Q000378:metabolism*; D007700:Kinetics; D008433:Mathematics; D008954:Models, Biological; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D015203:Reproducibility of Results; D013329:Structure-Activity Relationship; D014874:Water Pollutants, Chemical / Q000378:metabolism*
D014874:Water Pollutants, Chemical