Predicting the vapour pressure of chemicals from structure: A comparison of graph theoretic versus quantum chemical descriptors

Subhash C Basak, D. Mills

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

In this paper a set of graph theoretic molecular descriptors was used to predict the normal vapour pressure of a collection of 121 chlorinated organic chemicals. The easily calculated topological descriptors resulted in a robust quantitative structure-property relationship (QSPR) model with q2 of 0.988, which is comparable to a model published previously developed using the computationally expensive density functional theory (DFT) method at the B3LYP level (Becke three-parameter exchange, Lee-Yang-Parr correlation). The addition of computer-intensive quantum chemical descriptors, including polarizability, to the set of topological descriptors did not improve the predictive ability of the model.

Original languageEnglish (US)
Pages (from-to)119-132
Number of pages14
JournalSAR and QSAR in environmental research
Volume20
Issue number1-2
DOIs
StatePublished - Jan 1 2009

Keywords

  • Predictive model
  • Quantitative structure-property relationship (QSPR)
  • Quantum chemical descriptor
  • Ridge regression
  • Topological descriptor
  • Vapour pressure

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