An improved empirical model to calculate solute solubility in supercritical carbon dioxide

Abstract

To provide more accurate solubility predictions in supercritical carbon dioxide (SC-CO2) using an empirical model employing density as an independent variable, the density Of SC-CO2 at different temperatures and pressures has been calculated and compared with experimental densities. The average percentage deviation (APD) has been determined as an accuracy criterion and the obtained APD for the equations studied were between 1.3 (+/- 1.4)-11.6 (+/- 8.9)%. To show the effects of density values on solubility prediction, the solubility of 18 drug compounds in SC-CO2 has been calculated using an empirical equation with respect to temperature, pressure and density. The APD values for correlative analysis was 8.5 (+/- 5.8)% for the most accurate density values calculated by BACK equation of state. A minimum number of experimental data (i.e. 6 points) has been used to train the model then the solubility at other temperatures and pressures has been predicted and the APD value for the most accurate densities obtained was 14.2 (+/- 9.4)%. This prediction error could be considered as acceptable when it is compared with RSD values for repeated measurements (similar to10%) and the proposed predictive method could be employed in industry to calculate the solubility of a drug using a limited number of experimental data.