Modeling thermodynamic properties of aqueous single‐solute and multi‐solute sugar solutions with PC‐SAFT

Abstract

The Perturbed-Chain Statistical Association Fluid Theory is applied to simultaneously describe various thermodynamic properties (solution density, osmotic coefficient, solubility) of aqueous solutions containing a monosaccharide or a disaccharide. The 13 sugars considered within this work are: glucose, fructose, fucose, xylose, maltose, mannitol, mannose, sorbitol, xylitol, galactose, lactose, trehalose, and sucrose. Four adjustable parameters (three pure-sugar parameters and a k ij between sugar and water that was allowed to depend linearly on temperature) were obtained from solution densities and osmotic coefficients of binary sugar/water solutions at 298.15 K available in literature. Using these parameters, the sugar solubility in water and in ethanol could be predicted satisfactorily. Further, osmotic coefficients and solubility in aqueous solutions containing two solutes (sugar/sugar, sugar/salt) were predicted (no additional k ij parameters between the two solutes) reasonably. The model was also applied to predict the solubility of a sugar in a solvent mixture (e.g., water/ethanol) without additional fitting parameters. V C 2013 American Institute of Chemical Engineers AIChE J, 59: [4794][4795][4796][4797][4798][4799][4800][4801][4802][4803][4804][4805] 2013

Influence of excipients on solubility and dissolution of pharmaceuticals

“…In this work, the binary interaction parameters between the API and water, the API and PVP K 25 as well as those between mannitol and water were taken from literature (Held et al, 2013;Paus et al, 2015,b;Prudic et al, 2014a,b). For PVP K 25/water system, a temperature-independent binary interaction parameter was estimated by Prudic et al (2015a) to describe the water sorption of PVP K 25 (vapor-liquid equilibrium) at 298.15 K. In this work, in order to improve the accuracy of predicted API solubility in water/PVP K 25 solution, temperature-dependent binary interaction parameters between PVP K 25 and water were estimated by fitting them to the solubility data of indomethacin in water containing 2 wt% of PVP K 25 and these parameters were further used for predicting the solubility of naproxen in water containing 2 wt% of PVP K 25.…”

“…In this work, the PC-SAFT pure-component parameters of indomethacin, naproxen, water and the selected excipients were taken from literature (Fuchs et al, 2006;Held et al, 2013;Prudic et al, 2015aPrudic et al, , 2014aStoychev et al, 2009) and are summarized in Table 2.…”

Compatible solutes: Thermodynamic properties relevant for effective protection against osmotic stress

“…In the case of citrulline, four association sites were applied due to the additional functional groups (NH 2 and NHCO). For trehalose, 16 association sites were assumed according to [44]. A preliminary sensitivity analysis within this work showed that the kind of association scheme only marginally influences the modeling results of water/glycerol systems, and thus the 2B scheme was applied for glycerol.…”

“Sweet-in-Green” Systems Based on Sugars and Ionic Liquids: New Solubility Data and Thermodynamic Analysis

“…53 Those parameters were determined on the basis of a comprehensive study on densities and osmotic coefficients of the sugars' aqueous solutions. Association scheme 2B (one donor site plus one acceptor site) was adopted in order to represent each OH group in the sugar molecule.…”