Quantitative structure–activity relationship to predict toxicological properties of benzene derivative compounds Original Research Article

TOPological Sub-structural MOlecular DEsign (TOPS-MODE) was used to assess acute aquatic toxicity of a series of 69 benzene derivatives. The obtained model was able to explain more than 88% of data variance, stressing the importance of molecule hydrophobicity and its dipolar moment, as well as the distance between their bonds to describe the property under study. On the other hand, this model was better than those obtained with Dragon software (Constitutional, Galvez topological charges indices and BCUT) using the same number of variables. This approach proved to be a very good method to assess acute aquatic toxicity of these king of compounds, which could be applied to other series of substances.