Experimental Solubility and Density Functional Theory Studies of Deferasirox in Binary Solvent Mixtures: Performance of Polarizable Continuum Model and Jouyban–Acree Model

• DOI: 10.1021/acs.jced.8b01001
• Publication Date: 2019-04-29T13:16:28Z
• Authors: Anahita Fathi Aza...; Nasrin Aliasgharlou; Saba Khoshbakht; Peyvand Ghanbarpour; Elaheh Rahimpour; Mohammad Barzegar...; Abolghasem Jouyban
• Keywords: Polarizable continuum model; Hildebrand solubility parameter; Implicit solvation

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) employed as density theory (DFT) method to investigate the solvent effect on DFX solubility seven different binary mixtures. United Atom for Hartee–Fock (UAHF) radii were used drug various mass fractions free energies solvation (ΔGsol) kJ/mol, total electrostatic energy (kJ/mol), dipole moment (μ) Debye, Gibbs dielectric constant (ε) mixtures computed. results explain experimental behavior studied systems at 298.2 K. It noted that DFT/PCM provides good approximation pure solvents; however, due solvent–solvent interaction, it might be more complex predict function ratios systems. Yet, data great agreement with values predicted Jouyban–Acree model. mean relative deviation (MRD) calculated compared.