QSAR modeling of bioconcentration factors in fish based on fragment constants and structural correction factors

The quantitative structure-activity relationship between the BCF and fragme nt constant of organic chemicals was studied using a database containing 33 7 experimental BCF values. The database covered a large variety of chemical s ranging from the very hydrophobic to the very hydrophilic with logKow val ues between 0.39 and 8.60. The structural features affecting the BCFs were identified and evaluated during a preliminary modeling. A final linear mult ivariate 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 predictabi lity and robustness of the model was also evaluated.