Development of quantitative structure-activity relationship models for vapor pressure estimation using computed molecular descriptors

Subhash C Basak, Denise Mills

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

Vapor pressure is an important property which is an indicator of chemical volatility, along with transport, partitioning, fate and distribution of environmental pollutants. Various models have been developed for the prediction of vapor pressure of chemicals using physicochemical and calculated structural properties. We have used different classes of graph theoretic indices, e.g., topostructural indices, topochemical indices, geometrical (3D) indices and, quantum chemical descriptors, for the development of predictive models for vapor based on a structurally diverse set of 469 chemicals. Initially, a set of 379 molecular descriptors was calculated using the software POLLY, Triplet, Sybyl, MOPAC, and Molconn-Z. Comparatively, three linear regression methodologies were used to develop hierarchical QSAR (HiQSAR) models, namely ridge regression (RR), principal components regression (PCR), and partial least squares (PLS) regression. The results indicate that, in general, RR outperforms PCR and PLS, and that the easily calculated topological descriptors are sufficient for the prediction of vapor pressure based on this large, diverse set of chemicals.

Original languageEnglish (US)
Pages (from-to)308-320
Number of pages13
JournalArkivoc
Volume2005
Issue number10
StatePublished - Nov 19 2005

Keywords

  • Hierarchical QSAR
  • Partial least squares regression
  • Principal components regression
  • Ridge regression
  • Topological indices
  • Vapor pressure

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