Comprehending of florfenicol (form A) dissolution behavior in aqueous low alcohol blends: Solubility, solvation thermodynamics as well as inter-molecular interactions

The quantitative studies of the molecular surface and independent gradient model that was on the basis of the Hirshfeld partition (IGMH) were adopted herein to qualitatively elucidate the electrostatic characteristics of the basicity as well as acidity of florfenicol, together with the inter-molecular interactions in isopropanol/methanol/ ethanol + water systems. The results of this study indicated that the >NH, --O, and -OH groups in the florfenicol molecule had priority over forming hydrogen bonds with the alcohol solvents compared with the other function groups in the molecule. The shake-flask method was utilized to examine florfenicol solubility under pressures of 101.2 kPa and raised temperatures (278.15-318.15 K). In the fluctuation of solubility magnitudes, the polarizability-dipolarity, solubility parameter, and hydrogen basicity/acidity of solutions all played important roles. With a relative mean deviance of <= 8.41 %, the modified Wilson, the van't Hoff Jouyban-Acree, the Jouyban-Acree, and the Apelblat models all demonstrated good correlation values for the solubility. The approach of extended Hildebrand solubility was used to examine the solvation behavior at 298.15 K. This resulted in a RAD that was no more than 1.26 percent. The method of Kirkwood-Buff integral was used here to inspect the preferred solvation of florfenicol. In both the rich and the intermediate compositions of methanol/ isopropanol/ethanol, the florfenicol is solvated preferentially by the alcohols with positive solvation parameters.

Automated summary

In this study, quantitative analysis of the molecular surface and the Independent Gradient Model based on Hirshfeld partition were used to qualitatively understand the electrostatic characteristics of the basicity and acidity of florfenicol, as well as the intermolecular interactions in isopropanol/methanol/ethanol + water systems. The results showed that the >NH, --O, and -OH groups in the florfenicol molecule had a higher tendency to form hydrogen bonds with alcohol solvents compared to other functional groups. The solubility of florfenicol was examined using the shake-flask method under different pressures and temperatures, and the polarizability-dipolarity, solubility parameter, and hydrogen basicity/acidity of solutions were found to play important roles in the fluctuation of solubility. Various models, such as the modified Wilson, van't Hoff Jouyban-Acree, Jouyban-Acree, and Apelblat models, demonstrated good correlation values for the solubility with a relative mean deviance of <= 8.41%. The solvation behavior of florfenicol at 298.15 K was examined using the extended Hildebrand solubility approach, resulting in a RAD of no more than 1.26%. The preferred solvation of florfenicol was inspected using the Kirkwood-Buff integral method, and it was found that in both rich and intermediate compositions of methanol/isopropanol/ethanol, florfenicol was preferentially solvated by alcohols with positive solvation parameters.