Mutagenicity of nitrated polycyclic aromatic hydrocarbons: a QSAR investigation

Chem Biol Drug Des. 2008 Mar;71(3):230-43. doi: 10.1111/j.1747-0285.2008.00629.x. Epub 2008 Jan 29.

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.

MeSH terms

  • Mutagenicity Tests*
  • Nitrates / chemistry*
  • Polycyclic Compounds / chemistry*
  • Polycyclic Compounds / toxicity*
  • Quantitative Structure-Activity Relationship

Substances

  • Nitrates
  • Polycyclic Compounds