The prediction of Henry's law constant: A QSPR from fundamental considerations

J C Dearden, M T D Cronin, J A Sharra, C Higgins, A B A Boxall, C D Watts

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The prediction of Henry's law constant (H) is reviewed. The factors that affect ii are discussed, and parameters modeling these factors are used to develop a quantitative structure-property relationship (QSPR) for the prediction of log H, using a training set of 294 compounds. The QSPR contains terms that model hydrogen bonding ability, polarizability, hydrophobicity, and molecular size, and has r(adj)(2) = 0.874, s = 0.769. it was validated using a separate test set of 48 compounds.

Original languageEnglish
Title of host publicationQUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS IN ENVIRONMENTAL SCIENCES -
EditorsF Chen, G Schuurmann
Place of PublicationPENSACOLA
PublisherSETAC Press
Pages135-142
Number of pages8
VolumeVII
ISBN (Print)1-880611-23-6
Publication statusPublished - 1997

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