Estimation of aqueous solubility of organic compounds by using the general solubility equation

Yingqing Ran, Yan He, Gang Yang, Jennifer L.H. Johnson, Samuel H. Yalkowsky

Research output: Contribution to journalArticlepeer-review

102 Scopus citations

Abstract

The general solubility equation (GSE) proposed by Jain and Yalkowsky was used to estimate aqueous solubility of 1026 non-electrolytes. The only parameters used in the GSE are melting points (MP) and octanol-water partition coefficients (Kow). No fitted parameters and no training set are employed in the GSE. The experimental solubility values were taken from the AQUASOL dATAbASE. The average absolute error and the root-mean-square error in the solubility estimates are 0.38 and 0.53 log units, respectively. Thus, with an observed MP and calculated Kow; the users can obtain a reasonable estimation of the aqueous solubility of any organic non-electrolyte.

Original languageEnglish (US)
Pages (from-to)487-509
Number of pages23
JournalChemosphere
Volume48
Issue number5
DOIs
StatePublished - Jun 27 2002

Keywords

  • Aqueous solubility
  • General solubility equation
  • Melting point
  • Octanol-water partition coefficient
  • Solubility estimation

ASJC Scopus subject areas

  • Environmental Engineering
  • Environmental Chemistry
  • Chemistry(all)
  • Pollution
  • Health, Toxicology and Mutagenesis

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