Solubility data for hesperetin in pure solvents and alcohol-rich regions of aqueous mixtures of methanol and ethanol were used to derive the solute descriptors for solubility prediction of hesperetin by using the Abraham solvation parameter model. Solubility data in aqueous mixtures of methanol and ethanol were analyzed by the linear solvation energy relationships approach to provide detailed insight into the solvent effect. In this regard, energy terms for solute–solvent and solvent–solvent interactions were defined in terms of dipolarity–polarizability, hydrogen bond basicity, hydrogen bond acidity and Hildebrand solvent parameter. Results indicate that the main contribution was from solvent–solvent interactions represented by the cavity term. Preferential solvation analysis was performed with the help of inverse Kirkwood–Buff integrals approach. Local composition and preferential solvation parameter were calculated as a function of mole fraction of methanol and ethanol. Results show that hesperetin is preferentially surrounded by water in water-rich regions, whereas methanol or ethanol are preferred in other compositions. This observation was discussed in terms of the solute hydrophobic hydration and specific hydrogen bonding interactions.

中文翻译：

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橙皮素在甲醇和乙醇的水性共溶剂混合物中的溶解度：溶质描述、溶剂效应和优先溶剂化分析

橙皮素在纯溶剂和甲醇和乙醇的含水混合物的富含酒精区域的溶解度数据用于通过使用 Abraham 溶剂化参数模型得出用于橙皮素溶解度预测的溶质描述符。通过线性溶剂化能量关系方法分析甲醇和乙醇的水性混合物中的溶解度数据，以提供对溶剂效应的详细了解。在这方面，溶质-溶剂和溶剂-溶剂相互作用的能量项是根据偶极-极化率、氢键碱度、氢键酸度和 Hildebrand 溶剂参数定义的。结果表明，主要贡献来自由腔项表示的溶剂-溶剂相互作用。在逆柯克伍德-布夫积分方法的帮助下进行优先溶剂化分析。局部组成和优先溶剂化参数被计算为甲醇和乙醇的摩尔分数的函数。结果表明橙皮素在富含水的区域优先被水包围，而在其他组合物中优选甲醇或乙醇。根据溶质疏水性水合和特定的氢键相互作用讨论了这一观察结果。