Prediction of mutagenicity utilizing a hierarchical qsar approach

Subhash C Basak, D. Mills

Research output: Contribution to journalArticlepeer-review

36 Scopus citations


Quantitative structure-toxicity (QSTR) models for the mutagenicity of a set of 95 aromatic amines were developed using four classes of calculated molecular descriptors, viz., topostructural, topochemical, geometrical and quantum chemical indices. Topochemical indices gave the best predictive model when the different classes of parameters were used separately. When hierarchical QSTRs were developed using all four classes of descriptors, there was a significant increase in explained variance by the addition of topochemical indices to the set of independent variables. The addition of geometrical and quantum chemical indices or log P to the set of descriptors resulted in very little improvement in model quality.

Original languageEnglish (US)
Pages (from-to)481-496
Number of pages16
JournalSAR and QSAR in environmental research
Issue number6
StatePublished - 2001

Bibliographical note

Funding Information:
This is contribution number 303 from the Center for Water and the Environment of the Natural Resources Research Institute. Research reported in this paper was supported in part by Grant F49620-01-1-0098 from the United States Air Force.


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