A novel approach to predict a toxicological property of aromatic compounds in the Tetrahymena pyriformis Original Research Article

The TOPological Substructural MOlecular DEsign (TOPS-MODE) has been successfully used in order to explain the toxicity in the Tetrahymena pyriformis on a large data set. The obtained models for the training set had good statistical parameters (R2=0.72–0.81, p<0.05) an also the prediction power of the models found was adequate (Q2=0.70–0.80). A detailed study of the influence of variable numbers in the equation and the statistical outliers was carried out; leading to a good final model with a better physicochemical interpretation than the rest of the published models. Only two molecular descriptors codifying dipolar and hydrophobic features were introduced. Finally, the fragment contributions to the toxicity prediction evidenced the powerful of this topological approach.