Supercritical CO 2 and highly selective aromatase inhibitors: Experimental solubility and empirical data correlation

Abstract

The solubility of highly selective and potent third-generation aromatase inhibitors includes the non-steroidal agents letrozole and anastrozole and the steroid exemestane in supercritical carbon dioxide (SC-CO 2) has been investigated. The experiments were carried out using the simple and static method at pressures in the range of 12.1–35.5 MPa and temperatures ranging from 308 to 348 K. The mole fraction solubilities ranged from 0.22 × 10 −5 to 1.88 × 10 −4. Solubility data were correlated using six empirical models (Chrastil model, dV–A model, K–J model, Bartle model, Yu model and Gordillo model). The results showed that these models can be applied to satisfactory solubility predictions at different pressures and temperatures. A comparison among the six models revealed that the K–J, and Gordillo models gave much better correlations of the solubility data with an average absolute relative deviation ( AARD%) ranging from 0.2 to 2.3 and from 1.6 to 2.5%, respectively. Using the correlation results, the heat of drug–CO 2 solvation and that of drug vaporization was separately approximated in the range of −17.3 to −17.5 and 93.0–112.1 kJ mol −1.