title: QSAR prediction of toxicity of nitrobenzenes.
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.
authors.affiliation: QSAR & Chemical Laboratories, A. P. S. University, -486 003, Rewa, India.
authors.forename: V K
authors.initials: VK
authors.lastname: Agrawal
authors.forename: P V
authors.initials: PV
authors.lastname: Khadikar
mesh_terms: D000818:Animals; D002455:Cell Division / Q000187:drug effects; D008958:Models, Molecular; D009578:Nitrobenzenes / Q000737:chemistry* / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D013769:Tetrahymena pyriformis / Q000166:cytology / Q000187:drug effects
chemical_list: D009578:Nitrobenzenes