Thermodynamics of pharmaceuticals: Prediction of solubility in pure and mixed solvents with PC-SAFT

Theodora Spyriouni, Xenophon Krokidis, Ioannis Economou

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

A new scheme is presented for the parameterization of pharmaceuticals in the context of the perturbed-chain statistical associating fluid theory (PC-SAFT). The pharmaceutical parameters are fitted to experimental solubility values in three different solvents, i.e., a hydrophilic, a polar, and a hydrophobic solvent. Subsequently, the solubility of the pharmaceuticals in other solvents is predicted without the need for additional interaction parameters. The approach is presented for six commonly used pharmaceutical compounds (paracetamol, naproxen, ibuprofen, flurbiprofen, ketoprofen, and lovastatin) in numerous pure and mixed solvents, and in different temperatures.

Original languageEnglish
Pages (from-to)331-337
Number of pages7
JournalFluid Phase Equilibria
Volume302
Issue number1-2
DOIs
Publication statusPublished - 15 Mar 2011
Externally publishedYes

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Keywords

  • PC-SAFT
  • Pharmaceuticals
  • Solubility
  • Thermodynamics

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

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