Prediction of the aqueous solubility: Comparison of the General Solubility Equation and the method using an Amended Solvation Energy Relationship

Gang Yang, Yingqing Ran, Samuel H Yalkowsky

Research output: Contribution to journalArticle

48 Citations (Scopus)

Abstract

An Amended Solvation Energy Relationship (ASER) was recently reported to successfully predict the aqueous solubilities of a set of 664 organic compounds. The average absolute error and root mean square error are 0.43 and 0.62 log units, respectively. When the General Solubility Equation (GSE) is applied to the same set of compounds, it gives an average absolute error of 0.45 log units and a root mean square error of 0.62 log units. These results are similar to those of the ASER method. The advantages and disadvantages of each method are discussed. It is shown that when the two methods agree with each other, they also agree with the experimentally determined values.

Original languageEnglish (US)
Pages (from-to)517-533
Number of pages17
JournalJournal of Pharmaceutical Sciences
Volume91
Issue number2
DOIs
StatePublished - 2002

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Solvation
Mean square error
Solubility
Organic compounds

Keywords

  • Aqueous solubility
  • Estimation
  • K
  • Melting point

ASJC Scopus subject areas

  • Drug Discovery
  • Organic Chemistry
  • Chemistry(all)
  • Molecular Medicine
  • Pharmacology
  • Pharmaceutical Science

Cite this

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AB - An Amended Solvation Energy Relationship (ASER) was recently reported to successfully predict the aqueous solubilities of a set of 664 organic compounds. The average absolute error and root mean square error are 0.43 and 0.62 log units, respectively. When the General Solubility Equation (GSE) is applied to the same set of compounds, it gives an average absolute error of 0.45 log units and a root mean square error of 0.62 log units. These results are similar to those of the ASER method. The advantages and disadvantages of each method are discussed. It is shown that when the two methods agree with each other, they also agree with the experimentally determined values.

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