AQUAFAC: Aqueous Functional Group Activity Coefficients

Paul B Myrdal, G. H. Ward, P. Simamora, Samuel H Yalkowsky

Research output: Contribution to journalArticle

24 Scopus citations

Abstract

AQUAFAC, a new group contribution method for estimating aqueous activity coefficients, has been applied to a large set of organic compounds. The current work introduces 27 new group values for hydrocarbon, halogen, and non-hydrogen bond donating oxygen groups. Group values (q-values) have been derived from a data set of 621 compounds representing over 1700 individual solubility values. No correction factors were used in generating the current group values. AQUAFAC was found to give acceptable results when applied to some environmentally important compounds.

Original languageEnglish (US)
Pages (from-to)53-61
Number of pages9
JournalSAR and QSAR in Environmental Research
Volume1
Issue number1
DOIs
StatePublished - Mar 1 1993

Keywords

  • Activity coefficient
  • AQUAFAC
  • group contribution
  • solubility

ASJC Scopus subject areas

  • Molecular Medicine
  • Drug Discovery
  • Bioengineering

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