Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

ABSTRACT

Molecular structure of deferasirox (DFX) was fully optimized using hybrid functional B3LYP and 6-311++G** basis set algorithm in Gaussian 09 software. Polarizable continuum model (PCM) was employed as a density functional theory (DFT) method to investigate the solvent effect on DFX solubility in seven different binary solvent mixtures. The polarizable continuum model (PCM) and United Atom for Hartee-Fock (UAHF) radii investigated drug solubility in various mass fractions of binary solvent mixtures. Free energies of solution (Gsol), total electrostatic energy (Kcal/mol), dipole moment () in Debye, total Gibbs free energy of solution (hartree) and dielectric constant () of DFX in binary solvent mixtures were computed. Results were employed to explain the experimental drug solubility behavior in the studied systems at 298.2 K. It was noted that the DFT/PCM provide good approximation for solubility in pure solvents; however due to solvent-solvent interaction it might be more complex to predict drug solubility as a function of solvent ratio in binary solvent systems. Yet, the experimental solubility data were in great agreement with the solubility values predicted using the JouybanAcree model. Mean relative deviation (MRD) of the calculated and experimental data were compared.