Thermodynamic modeling of anticancer drugs solubilities in supercritical CO2 using the PC-SAFT equation of state

In this research, the solubility of anticancer drugs in the supercritical CO2 is modeled using the PC-SAFT equation of state (EoS). Ten anticancer drugs containing Empagliflozin, Sorafenib tosylate, Verapamil, Sodium valproate, Aprepitant, Sunitinib malate, Tamsulosin, Imatinib mesylate, Capecitabine, and Docetaxel are studied to evaluate the model performance. For each component, three temperature-independent model parameters are optimized by the experimental solubility data. The CO2 is modeled as associative molecules with four associating sites and four association sites are considered on anticancer molecules. Therefore, the cross-association between anticancer and CO2 molecules is considered. The average ARD, RMSE, and AAD values of the PC-SAFT EoS for the aforementioned anticancer drugs are obtained 11.45 %, 0.067, and 0.00026 %, respectively. The PC-SAFT EoS results are compared to various types of cubic EoSs and semi-empirical models. The results show that the PC-SAFT EoS with three model parameters can be used as a robust and efficient thermodynamic model to calculate the solubility of complex molecules in supercritical CO2 up to high pressures and temperatures.