Acetamiprid in several binary aqueous solutions: Solubility, intermolecular interactions and solvation behavior

Abstract

This study focused on the solubility profile, dissolving characteristics, computational methods, and solvation behavior of acetamiprid in aqueous solutions of isopropanol/acetone/methanol/EG (1). The quantitative analysis of molecular surface, as well as Hirshfeld surface analysis, were used herein to explain the electrostatic features of basicity of acetamiprid molecule. The primary and second electrophilic sites are the CN and N groups, respectively. All solubility tests were carried out in a shake-flask technique at p = 101.2 kPa and temperatures ranging from 278.15 to 318.15 K. The solubility parameter and dipolarity-polarizability of solutions played a significant role in solubility variation. To investigate solubility performance, the three-dimensional Hansen solubility parameter was used. Several common relationships, such as the modified van't Hoff Jouyban–Acree model, the mixture response surface model, and the Jouyban–Acree model, provided acceptable correlation results for the solubility magnitudes with relative average deviations of < 4.98 percent. The preferred solvation of acetamiprid was further investigated by quantification using the inverse Kirkwood–Buff integrals method. Positive preferential solvation values in isopropanol/ethanol/acetone/methanol-rich and -intermediate composition solutions suggest that isopropanol/ethanol/acetone/methanol preferentially solvates acetamiprid. Nonetheless, EG in the EG + water solution didn’t preferentially solvate acetamiprid. Moreover, the dissolution and transfer properties as well as enthalpy–entropy compensation were discussed.