A simple approach for assessment of toxicity of nitroaromatic compounds without using complex descriptors and computer codes

Abstract

A simple approach is introduced to assess the toxicity of nitroaromatic compounds in terms of an oral LD₅₀ dose (50% lethal dose) for rats. Most of the presented Quantitative Structure-Activity Relationship (QSAR) models for prediction of in vivo toxicity of nitroaromatics are calculated by quantum computing descriptors which are more difficult to interpret and apply, while the new model requires only the molecular structure of a desirable nitroaromatic compound. The novel model is based on the constitutional descriptors, such as the number of oxygen, sulphur, phosphorous and molecular fragments. Experimental data of 90 nitroaromatics are used to derive and test the new model as the logarithm of LD₅₀ values, i.e. -log (LD₅₀). Although it is based on only simple structural parameters, the reliability of the new model is also higher than the complex QSAR model because the values of the root-mean-square deviation (RMSD) of -log (LD₅₀) for the new and the outputs of the latest QSAR method are 0.342 and 0.377, respectively.