The molecular structure of deferasirox (DFX) was fully optimized using a hybrid functional B3LYP and 6-311++G** basis set algorithm in Gaussian 09 software. A 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 were used to investigate drug solubility in various mass fractions of binary solvent mixtures. The free energies of solvation (Delta G(sol)) in kJ/mol, total electrostatic energy (kJ/mol), dipole moment (mu) in Debye, total Gibbs free energy of solvation (kJ/mol), and dielectric constant (epsilon) of DFX in binary solvent mixtures were computed. The results were used to explain the experimental drug solubility behavior in the studied systems at 298.2 K. It was noted that the DFT/PCM provides 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 ratios in binary systems. Yet, the experimental solubility data were in great agreement with the solubility values predicted using the Jouyban-Acree model. The mean relative deviation (MRD) of the calculated data and experimental data were compared.