Using Molecular Conformers in COSMO-RS to Predict Drug Solubility in Mixed Solvents
Isabella W. Cordova,
Gabriel Teixeira,
Paulo J. A. Ribeiro-Claro
et al.
Abstract:This work explores the impact of solute conformers on the conductor-like screening model for real solvents (COSMO-RS) solubility predictions of vanillin and ethyl vanillin in water, short alcohols, and their mixed solvents. Two major conformers of these solutes and changes with solvent polarity were experimentally established by Raman spectroscopy and further confirmed by density functional theory calculations. The COSMO-RS predictions using the individual conformers show a poor description of the solubilities… Show more
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