Aquatic Ecology and Water Quality Management Group, Wageningen University, P.O. Box 47, 6700 AA Wageningen, The Netherlands.
Chemosphere. 2013 Jan;90(2):344-8. doi: 10.1016/j.chemosphere.2012.07.025. Epub 2012 Aug 11.
Abraham solvation equations find widespread use in environmental chemistry and pharmaco-chemistry. The coefficients in these equations, which are solvent (system) descriptors, are usually determined by fitting experimental data. To simplify the determination of these coefficients in Abraham solvation equations, this study derives equations, based on Abraham solvation parameters for hydrogen acidity and basicity of the solvents involved, to estimate the value of the coefficients for hydrogen bond formation. These equations were applied to calculate Abraham solvation parameters for hydrogen acidity and basicity for polyoxymethylene, polyacrylate, sodium dodecylsulfate, some ionic liquids, alkanoyl phosphatidyl cholines, and lipids for which fitted values for Abraham coefficients for hydrogen bond formation were available.
Abraham 溶解方程在环境化学和药物化学中得到了广泛的应用。这些方程中的系数（溶剂系统描述符）通常通过拟合实验数据来确定。为了简化 Abraham 溶解方程中这些系数的确定，本研究基于溶剂参与的氢酸度和碱度的 Abraham 溶解参数，推导出了估计氢键形成系数值的方程。这些方程被应用于计算聚甲醛、聚丙烯酸酯、十二烷基硫酸钠、一些离子液体、酰基磷脂酰胆碱以及氢键形成 Abraham 系数拟合值可用的脂质的 Abraham 氢酸度和碱度的溶解参数。
