A new expanded solubility parameter approach
A new expanded solubility parameter approach
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DOI：
10.1016/j.ijpharm.2012.01.001
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发表时间：
2012-04-15
影响因子：
5.8
通讯作者：
Panayiotou, Costas
中科院分区：
文献类型：
--
作者：
Stefanis, Emmanuel;Panayiotou, Costas
部分或汉森溶解度参数（HSP）是各种物质的重要性质，并且是用于选择其溶剂或预测其在许多应用中的行为的非常有用的工具。它们的设计和评价依赖于溶解度的“相似性匹配”的基本规则。目前的工作试图提高热休克蛋白的能力，纳入他们的评估的其他基本规则的溶解度，即“互补匹配”的规则。这是通过将氢键HSP分解为其酸性或质子供体组分及其碱性或质子受体组分来以简单而直接的方式完成的。分裂是基于屏蔽电荷分布的第三sigma-moments或基于量子力学的COSMO-RS理论的sigma分布。整个开发和应用不涉及任何复杂的计算或任何强大的特定背景。新的方法已被应用到各种溶解度数据的系统的药物利益，以验证显着改善经典HSP的方法。当然，新方法的应用需要HSP的知识。因此，附录A中提供了用于计算HSP的稳健可靠的基团贡献法的更新版本。这个组合工具的主要特点进行了严格的讨论。(C)2012 Elsevier B. V.保留所有权利。
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 sigma-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. (C) 2012 Elsevier B.V. All rights reserved.