Predicting the Bioconcentration Factor in Fish from Molecular Structures.

ABSTRACT: The bioconcentration factor (BCF) is one of the metrics used to evaluate the potential of a substance to bioaccumulate into aquatic organisms. In this work, linear and non-linear regression QSARs were developed for the prediction of log BCF using different computational approaches, and starting from a large and structurally heterogeneous dataset. The new MLR-OLS and ANN regression models have good fitting with R² values of 0.62 and 0.70, respectively, and comparable external predictivity with R²_ext 0.64 and 0.65 (RMSE_ext of 0.78 and 0.76), respectively. Furthermore, linear and non-linear classification models were developed using the regulatory threshold BCF >2000. A class balanced subset was used to develop classification models which were ap

SUBMITTER: Bertato L 

PROVIDER: S-EPMC9610932 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature