Solubility of montelukast (as a potential treatment of COVID-19) in supercritical carbon dioxide: Experimental data and modelling

The solubility behavior of the pharmaceutical materials in a supercritical fluid is very important to produce the micro/nano-sized drug particulates. In the current study, solubility of montelukast as a potential treatment of COVID-19, in supercritical carbon dioxide (SC-CO2) was considered under different sets of temperature (308-338 K) and pressure (12-30 MPa). The obtained solubilities were in the range of 0.4 x 10(-6) to 6.12 x 10(-5) at (338 K, 12 MPa) and (338 K, 30 MPa), respectively. Two approaches i) empirical equations (i.e., Sodeifian et al., Bartle et al., Chrastil and Bian et al., Mendez-Santiago and Teja (MST) and Jouyban et al. and ii) equations of state (i.e., Peng-Robinson (PR)) combined with van der Waals (vdW2) mixing rules, SAFT-VR Mie were applied to correlate the experimental solubility data. According to the results, it could be concluded that Chrastil and Bartle et al. models produced the best correlations with the average absolute relative deviation % of 10.28 and 10.81, respectively. In addition, PR and SAFT-VR Mie EoS could provide satisfactory results for SC-CO2 solubility of montelukast at 308 to 338 K. Eventually, the results were devised to estimate the vaporization (Delta H-vap), solvation (Delta H-sol) and total enthalpies (Delta H-total) of the solution. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

The solubility behavior of montelukast, a potential treatment for COVID-19, in supercritical carbon dioxide was studied under different temperature and pressure conditions. Empirical equations and equations of state were used to correlate the experimental data, and the results showed that Chrastil and Bartle models had the best correlations. Peng-Robinson and SAFT-VR Mie equations were also satisfactory in predicting the solubility. Finally, the thermodynamic parameters of the solution were calculated.