Solubility Determination and Preferential Solvation of Diphenoxylate in Aqueous Cosolvent Solutions of Ethanol, Acetonitrile, Methanol, and Isopropanol,Journal of Chemical & Engineering Data

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Solubility Determination and Preferential Solvation of Diphenoxylate in Aqueous Cosolvent Solutions of Ethanol, Acetonitrile, Methanol, and Isopropanol
Journal of Chemical & Engineering Data ( IF 2.0 ) Pub Date : 2020-06-15 , DOI: 10.1021/acs.jced.0c00267
Wanxin Li ₁ , Rong Xing ₁ , Yiting Zhu ₁ , Hongkun Zhao ₂ , Rongguan Lv ₁

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By means of a shake-flask method, the measurement of equilibrium diphenoxylate solubility in aqueous solutions comprising one of the solvents of ethanol, acetonitrile, methanol, and isopropanol was performed at a local pressure of 101.2 kPa and temperatures from 278.15 to 318.15 K. The mole fraction solubility of diphenoxylate was higher in methanol + water mixture than in isopropanol + water, acetonitrile + water, and ethanol + water mixtures under the conditions of the same mass fractions of ethanol (acetonitrile, methanol, or isopropanol) and temperatures. The relative prominence of solvent–solvent and solute–solvent interactions on diphenoxylate solubility variation was inspected by the linear solvation energy relationship analyses of the solvent effect. The preferential solvation pertaining to thermodynamic solution properties was studied through the inverse Kirkwood–Buff integral method. The parameters of the preferential solvation of ethanol, acetonitrile, methanol, and isopropanol were positive in the studied mixtures within the cosolvent-rich and intermediate compositions, indicating the preferential solvation of diphenoxylate by the cosolvents. In addition, the drug solubility was represented mathematically using the Jouyban–Acree model and the van’t Hoff–Jouyban–Acree model, yielding the average relative deviations no higher than 4.58%.

中文翻译：

苯乙氧基化物在乙醇，乙腈，甲醇和异丙醇水溶液中的溶解度测定和优先溶剂化

通过摇瓶法，在101.2 kPa的局部压力和278.15至318.15 K的温度下，对包含乙醇，乙腈，甲醇和异丙醇中的一种溶剂的水溶液中的联苯氧基化物平衡溶解度进行了测量。在相同质量分数的乙醇（乙腈，甲醇或异丙醇）和温度相同的条件下，苯甲醇在甲醇+水混合物中的摩尔分数溶解度要比在异丙醇+水，乙腈+水和乙醇+水混合物中的溶解度高。通过溶剂效应的线性溶剂化能量关系分析，考察了溶剂-溶剂和溶质-溶剂相互作用在苯乙氧基化物溶解度变化中的相对重要性。通过逆Kirkwood-Buff积分方法研究了与热力学溶液性质有关的优先溶剂化。在富助溶剂和中间组合物中的研究混合物中，乙醇，乙腈，甲醇和异丙醇的优先溶剂化参数为正，表明二苯氧基化物被助溶剂优先溶剂化。此外，使用Jouyban-Acree模型和van't Hoff-Jouyban-Acree模型在数学上表示了药物溶解度，平均相对偏差不超过4.58％。表示助溶剂对苯乙氧基化物的优先溶剂化作用。此外，使用Jouyban-Acree模型和van't Hoff-Jouyban-Acree模型在数学上表示了药物溶解度，平均相对偏差不超过4.58％。表明苯甲氧基化物被助溶剂优先溶解。此外，使用Jouyban-Acree模型和van't Hoff-Jouyban-Acree模型在数学上表示了药物溶解度，平均相对偏差不超过4.58％。

更新日期：2020-07-09

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