QSAR Modeling of Bioconcentration Factor by theoretical molecular descriptors
Paola Gramatica, Ester Papa · QSAR & Combinatorial Science · 2003
Abstract Bioconcentration factor (BCF) is an important ecotoxicological parameter describing the tendency of chemical concentration in organisms, mainly aquatic. Log BCF of 238 non‐ionic organic compounds was modelled by multiple linear regression models, using theoretical structural descriptors of different kinds (1D‐, 2D‐ and 3D‐) selected by the Genetic Algorithm procedure. The models, validated for their predictivity using internal (Q2, Q2LMO) and external validations (Q2EXT) can be applied for the prediction of not available data, and also for not yet synthesized compounds. Comparison of the proposed models and log Kow‐ or molecular connectivity (MCIs)‐based models reveals that our approach is more predictive than the log Kow‐based model and also simpler than the MCIs‐based model.