Mutagenicity of nitrated polycyclic aromatic hydrocarbons: a QSAR investigation.
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.
Singh
Jyoti
J
QSAR and Computer Chemical Laboratories, A.P.S. University, Rewa 486 003, India.
Singh
Shalini
S
Shaik
Basheerulla
B
Deeb
Omar
O
Sohani
Neena
N
Agrawal
Vijay K
VK
Khadikar
Padmakar V
PV
D009152:Mutagenicity Tests; D009566:Nitrates / Q000737:chemistry*; D011083:Polycyclic Compounds / Q000737:chemistry* / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship
D009566:Nitrates; D011083:Polycyclic Compounds