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

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. 2010 Elsevier B.V.

authors

• Economou, Ioannis

published proceedings

• FLUID PHASE EQUILIBRIA

author list (cited authors)

• Spyriouni, T., Krokidis, X., & Economou, I. G.

citation count

• 52

complete list of authors

• Spyriouni, Theodora||Krokidis, Xenophon||Economou, Ioannis G

publication date

• March 2011

publisher

• Elsevier  Publisher

published in

• Fluid Phase Equilibria  Journal

keywords

• Pc-saft
• Pharmaceuticals
• Solubility
• Thermodynamics

Digital Object Identifier (DOI)

• 10.1016/j.fluid.2010.08.029

start page

• 331

end page

• 337

volume

• 302

issue

• 1-2

URL

• http://dx.doi.org/10.1016/j.fluid.2010.08.029