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Updated: Aug 13, 2026

High Content Screening Analysis to Evaluate the Toxicological Effects of Harmful and Potentially Harmful Constituents (HPHC)
Published on: May 10, 2016
QSAR prediction of toxicity of nitrobenzenes
1QSAR & Chemical Laboratories, A. P. S. University, -486 003, Rewa, India.
Abstract:
A QSAR analysis has been carried out on the toxicities of 40 mono-substituted nitrobenzenes using recently introduced PI and Sz indices, as well as older molecular redundancy (MRI) and Balaban indices (J). The results have shown that no statistically significant mono-parametric QSAR models are possible. Also, that along with PI, Sz, MRI and J indices are the appropriate parameters to be used in developing multiparametric QSAR models. The toxicities of nitrobenzenes are well predicted by a penta-parametric model consisting of PI, Sz, J, MRI and Ip(1) (an indicator parameter taking care of the effect of substitution at 2-position) as the correlating parameters. The predictive ability of the model is determined by a cross-validation method.
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