Comparison between Modeling of Cetirizine Solubility Using Different Approaches: Semi-Empirical Density Based Correlations vs. Peng-Robinson EoS

摘要

The tunable nature of the solubility of various compounds, including molecules of pharmaceutical and biological interest, in supercritical fluids (SCFs) makes SCF extraction technology attractive for many separation and purification processes. Among the different influencing parameters, the most important one in the supercritical based processes is the knowledge of solubility of model solute. But, experimental measurement of the solubility of all pharmaceuticals in wide ranges of temperature and pressure is not only cost effective but also impossible in some cases. Regarding this fact, during the past decades, several approaches are proposed to model the solubility of the compounds in the supercritical fluids especially carbon dioxide. In this way, in the current investigation, two different approaches including five semi-empirical density based correlations (Mendez-Santiago and Teja (MST), Bartle et al ., Chrastil, Kumar and Johnston (KJ) and Hezave et al .) and Peng-Robinson equation of state are used to find if it is possible to correlate the solubility of cetirizine with acceptable deviation as a function of temperature and pressure. The results reveal that among the examined approaches Hezave and Lashkarbolooki model leads to better overall correlative capability with average absolute relative deviation of 5.04% although Peng-Robinson EoS leads to lower AARD % of 3.85 % in 338 K isotherm.