Simple and reliable prediction of toxicological activities of benzoic acid derivatives without using any experimental data or computer codes

Abstract

Most of the benzoic acid derivatives can exhibit toxicity through serious public health and environmental problems. A reliable correlation is introduced for desk calculation of benzoic acid derivatives in rats via oral 50 % Lethal Dose (LD50). It can be easily used for any benzoic acid compound containing the carbon, hydrogen, nitrogen, oxygen and halogen atoms, or their sodium salts. The novel correlation is based on nitrogens, oxygens, and halogens as well as two correcting functions for increasing and decreasing toxicity of benzoic derivatives, which arise from some specific structural moieties. The predicted results for the toxicity of 81 benzoic acid derivatives in rats via oral LD50 are more reliable than reported values by training and test sets of quantitative structure–toxicity relationship (QSTR). The forecasting ability of the new model has also been checked for further 134 benzoic acid derivatives containing complex molecular structures.