Quantitative Structure - Property Relationships (QSPRs) for the Estimation of Vapor Pressure: A Hierarchical Approach Using Mathematical Structural Descriptors

Subhash C Basak, Denise Mills

Research output: Contribution to journalArticlepeer-review

36 Scopus citations

Abstract

A set of 379 molecular descriptors was calculated for use in hierarchical quantitative structure-property relationship (QSPR) modeling of vapor pressure for a structurally diverse database consisting of 469 chemicals. The hierarchical approach utilizes topostructural, topochemical, geometrical, and quantum chemical descriptors in a stepwise fashion to develop QSPR models. In this way, the relative roles of the various levels of descriptors can be examined. The results show that the easily calculated topological descriptors explain the majority of the variance and that the addition of geometrical and quantum chemical descriptors does not result in a significantly improved model.

Original languageEnglish (US)
Pages (from-to)692-701
Number of pages10
JournalJournal of chemical information and computer sciences
Volume41
Issue number3
DOIs
StatePublished - Dec 1 2001

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