Quantitative structure-activity relationship to predict toxicological properties of benzene derivative compounds

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. On the other hand, this model was better than those obtained with Dragon software 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.