Department of Chemical Engineering, Aristotle University of Thessaloniki, 54024 Thessaloniki, Greece.
Department of Chemical Engineering, Aristotle University of Thessaloniki, 54024 Thessaloniki, Greece.
Int J Pharm. 2012 Apr 15;426(1-2):29-43. doi: 10.1016/j.ijpharm.2012.01.001. Epub 2012 Jan 9.
The partial or Hansen solubility parameters (HSP) are important properties of the various substances and very useful tools for the selection of their solvents or the prediction of their behaviour in numerous applications. Their design and evaluation relies on the basic rule of "similarity matching" for solubility. The present work attempts to enhance the capacity of HSPs by incorporating into their evaluation the other basic rule of solubility, namely, the rule of "complementarity matching". This is done in a simple and straightforward manner by splitting the hydrogen bonding HSP into its acidic or proton donor component and its basic or proton acceptor one. The splitting is based on the third σ-moments of the screening charge distributions or sigma profiles of the quantum-mechanics based COSMO-RS theory. The whole development and application does not involve any sophisticated calculations or any strong specific background. The new method has been applied to a variety of solubility data for systems of pharmaceutical interest in order to verify the significant improvement over the classical HSP approach. The application of the new method requires, of course, the knowledge of the HSPs. For this reason, in Appendix A is presented an updated version of a robust and reliable group-contribution method for the calculation of the HSPs. The key features of this combined tool are critically discussed.
部分或 Hansen 溶解度参数 (HSP) 是各种物质的重要性质，是选择溶剂或预测其在众多应用中行为的非常有用的工具。它们的设计和评估依赖于溶解度的“相似性匹配”基本规则。本工作试图通过将溶解度的另一个基本规则，即“互补性匹配”规则纳入其评估中，来提高 HSP 的能力。这是通过将氢键 HSP 分解为其酸性或质子供体部分和碱性或质子受体部分来简单而直接地完成的。该分裂基于基于量子力学的 COSMO-RS 理论的屏蔽电荷分布或 sigma 轮廓的第三 σ 矩。整个开发和应用不涉及任何复杂的计算或强烈的特定背景。该新方法已应用于各种具有药物应用的系统的溶解度数据，以验证其对经典 HSP 方法的显著改进。新方法的应用当然需要 HSP 的知识。为此，在附录 A 中，给出了一种用于计算 HSP 的强大且可靠的基团贡献方法的更新版本。该组合工具的关键特征进行了批判性讨论。
