Abstract: An inspection of an already developed QSAR model is necessary to verify the reproducibility of the model itself, and its present applicability to new chemicals, if a version of calculation software for theoretical molecular descriptors is updated. A QSAR model for bioconcentration in fish, published by the authors and based on 5 molecular descriptors of different ...

Abstract: The use of Quantitative Structure?Activity Relationships in assessing the potential negative effects of chemicals plays an important role in ecotoxicology. (LC50)96h in Pimephales promelas (Duluth database) is widely modeled as an aquatic toxicity end-point. The object of this study was to compare different molecular descriptors in the development of new ...