Equilibrium solubility, non-covalent interactions and solvation thermodynamics of thiamphenicol in aqueous cosolvents of n-propanol/acetone/acetonitrile

Abstract

This study investigated the thermodynamic equilibrium solubility and its model correlation of thiamphenicol in aqueous solutions of n-propanol/acetone/acetonitrile as well as the solvation behavior of the compound. To explain the electrostatic properties of the basicity and the acidity of thiamphenicol molecule, a quantitative study of the molecular surface and a Hirshfeld surface analysis were utilized. These studies revealed that oxygen atoms in > SO2 and > CO groups are the most important electrophilic sites, and hydrogen atoms in –OH groups are the most important nucleophilic sites. An independent gradient model that was on the basis of the Hirshfeld partition was used to qualitatively clarify the inter-molecular interactions occurred between thiamphenicol and various solvents. At 101.1 kPa and temperatures ranging from 278.15 to 318.15 K with increments of 5 K, the isothermal dissolution technique was utilized to investigate the solubilities of this drug. The Apelblat equation, the modified van't Hoff Jouyban–Acree model, the Jouyban–Acree model, and the modified Wilson model all gave good findings for the solubility connection, with a relative average deviance of 3.41 percent. The extended Hildebrand solubility approach was used to inspect the solvation behavior at 298.15 K. The inverse Kirkwood-Buff integrals method was utilized in order to carry out the task of quantifying the thiamphenicol solvation that was favored. Positive solvation values in acetone/acetonitrile-rich and -middle solution compositions show that acetone/acetonitrile preferentially solvates thiamphenicol.