Solubility of Quetiapine hemifumarate (antipsychotic drug) in supercritical carbon dioxide: Experimental, modeling and Hansen solubility parameter application

This study reports the first measurement of the solubility of Quetiapine hemifumarate (QHF, an antipsychotic drug) in supercritical carbon dioxide (ScCO2) by static method apparatus at temperatures range of 308-338 K and pressures range of 120-270 bar. The solubility of QHF varied between 0.30 x 10(-6) and 9.03 x 10(-6) (in mole fraction). Three types of models were selected to correlate experimental data: (1) semi-empirical models with 3 to 6 adjustable parameters developed by Chrastil, Mendenz-Santiago & Teja, Bartle, Sung-Shim, Hozhabr, Jafari, Bian, Garlapati - Madras, Keshmiri, Khansary, Gordillo, Jouyban, and Sodeifian; (2) the solution model along with Hansen parameter; and (3) the Peng Robinson's cubic equation with conventional temperature-independent mixing rule. According to the results, all types of models adequately determined the solubility data of QHF in ScCO2 with acceptable accuracy. However, among all empirical models, Garlapati - Madras model led to the best results (AARD of 7.29); at the same time, the solution model with the Hansen parameter yielded a good correlation for the solubility of 12 compounds (mean AARD of 6.54). Furthermore, thermodynamic quantities of solvation and sublimation enthalpies were estimated. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

This study presents the first measurement of the solubility of Quetiapine hemifumarate in supercritical carbon dioxide, using various models to accurately determine the solubility data. Among all models, the Garlapati - Madras model showed the best performance, while thermodynamic quantities of solvation and sublimation enthalpies were also estimated.