Application of PC-SAFT EOS for Pharmaceuticals: Solubility, Co-Crystal, and Thermodynamic Modeling.

Abstract

In this study, the applicability of the perturbed chain statistical associating fluid theory (PC-SAFT) was evaluated for pharmaceutical compounds. For this purpose, the parameters of the PC-SAFT equation of state (EOS) were regressed by applying the experimental solubility data of 54 pharmaceuticals in pure solvents. The reported errors for train and test data show the suitability of the PC-SAFT EOS. The applicability of the PC-SAFT EOS was explored by its prediction accuracy for the ternary system of medicine in solvent mixtures. The model errors were 23 and 26% for two ternary systems of salicylic acid and lidocaine HCl in solvent mixtures of ethanol and water, respectively. The co-crystal formation of salicylic acid-sulfamethazine in methanol was investigated by the PC-SAFT EOS. Finally, the reaction and crystallization sections for acetaminophen production from p-aminophenol were simulated by accompanying the PC-SAFT EOS and equilibrium assumption. The purification efficiencies for acetaminophen were obtained to be 93-98% for different temperatures.