title: Mutagenicity of nitrated polycyclic aromatic hydrocarbons: a QSAR investigation.
abstract: Quantitative structure-activity relationship studies were performed to describe and predict the mutagenic activity of a set of 48 nitrated polycyclic aromatic hydrocarbons. From a larger pool of molecular descriptors (topological indices) we arrived at much a smaller set consisting of three correlating parameters. Such a variable selection is made using ncss software in that successive regressions were attempted using maximum-R(2) method. The results are critically discussed using a variety of statistical parameters. Our results have shown that connectivity and shape type indices together with the distance-based Wiener index (W) play a dominating role in modelling of mutagenicity (logTA100). The predictive ability of the models is discussed on the basis of cross-validated parameters.
authors.affiliation: QSAR and Computer Chemical Laboratories, A.P.S. University, Rewa 486 003, India.
authors.forename: Jyoti
authors.initials: J
authors.lastname: Singh
authors.forename: Shalini
authors.initials: S
authors.lastname: Singh
authors.forename: Basheerulla
authors.initials: B
authors.lastname: Shaik
authors.forename: Omar
authors.initials: O
authors.lastname: Deeb
authors.forename: Neena
authors.initials: N
authors.lastname: Sohani
authors.forename: Vijay K
authors.initials: VK
authors.lastname: Agrawal
authors.forename: Padmakar V
authors.initials: PV
authors.lastname: Khadikar
mesh_terms: D009152:Mutagenicity Tests; D009566:Nitrates / Q000737:chemistry*; D011083:Polycyclic Compounds / Q000737:chemistry* / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D009566:Nitrates; D011083:Polycyclic Compounds