Traditional versus WHIM molecular descriptors in QSAR approaches applied to fish toxicity studies

Abstract

Quantitative structure–activity relationships (QSAR) were performed on nine congenetic aromatic hydrocarbons. Acute response was evaluated in freshwater fish species. QSAR were built by Hansch's approaches and weighted holistic invariant molecular (WHIM) indices. The prediction power of QSAR from both approaches was evaluated. Single regression analysis derivated by Hansch's approach seem suitable for non-polar compounds. However, for all species, it has not a high predictive power ( Q 2 LOO) of the biological activity from only K ow as molecular descriptor. Multiple regression analysis obtained from WHIM descriptors showed Q 2 LOO higher than 80%, indicating that molecular descriptors have a prediction power greater than K ow.