Journal
JOURNAL OF PHARMACEUTICAL SCIENCES
Volume 105, Issue 3, Pages 1050-1058Publisher
WILEY
DOI: 10.1016/j.xphs.2015.12.020
Keywords
solubility; thermodynamics; statistical thermodynamics; stability; drug interactions; activity coefficient; physicochemical properties; poorly water-soluble drugs
Funding
- German Science Foundation (DFG) in the frame of the priority program SPP 1708 Material Synthesis near Room Temperature
- Russian Government Program of Competitive Growth of Kazan Federal University
- DFG
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Benzoic acid is a model compound for drug substances in pharmaceutical research. Process design requires information about thermodynamic phase behavior of benzoic acid and its mixtures with water and organic solvents. This work addresses phase equilibria that determine stability and solubility. In this work, Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) was used to model the phase behavior of aqueous and organic solutions containing benzoic acid and chlorobenzoic acids. Absolute vapor pressures of benzoic acid and 2-, 3-, and 4-chlorobenzoic acid from literature and from our own measurements were used to determine pure-component PC-SAFT parameters. Two binary interaction parameters between water and/or benzoic acid were used to model vapor-liquid and liquid-liquid equilibria of water and/or benzoic acid between 280 and 413 K. The PC-SAFT parameters and 1 binary interaction parameter were used to model aqueous solubility of the chlorobenzoic acids. Additionally, solubility of benzoic acid in organic solvents was predicted without using binary parameters. All results showed that pure-component parameters for benzoic acid and for the chlorobenzoic acids allowed for satisfying modeling phase equilibria. The modeling approach established in this work is a further step to screen solubility and to predict the whole phase region of mixtures containing pharmaceuticals. (C) 2016 American Pharmacists Association. Published by Elsevier Inc. All rights reserved.
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