对液-液分区的评估,用于分配溶解参数模型的描述符
1Department of Chemistry, Wayne State University, Detroit, MI 48202, USA.
Journal of chromatography. A
|April 2, 2024
概括
这项研究表明,液-液分离是一种可靠的独立方法,用于为化合物分配溶解描述符 (S,A,B). 结合的有机和水性系统提供了准确的分配,尽管固体的E描述符仍然具有挑战性.
科学领域:
- 物理化学 物理化学
- 计算化学的计算化学
- 化学热力学化学热力学
背景情况:
- 溶解参数模型使用五个描述符 (E,S,A,B,V) 来建模化合物转移特性.
- 传统的分配S,A和B描述符的方法包括染色学,液体-液体分区和溶解度测量.
- 固体化合物的E描述符很难准确地分配.
研究的目的:
- 评估液-液分区常数作为分配溶解模型描述符 (S,A,B和E) 的独立技术.
- 用各种双相系统来确定与描述符赋值相关的准确性和偏差.
主要方法:
- 利用六个完全有机的双相系统为65个化合物分配S,A和B描述符.
- 评估了六个水态双相系统用于描述符赋值.
- 组合了八个有机和水性双相系统,用于全面的描述符赋值.
主要成果:
- 完全有机系统的平均绝对偏差 (AAD) 为S,A和B的~0.04.
- 与有机系统相比,水系统对B (0.028) 的AAD较低,但对S (0.08) 和A (0.05) 的AAD较高.
- 组合系统的AAD达到S,A和B的~0.03,0.02和0.02分别为S,A和B.
- 固体化合物的E描述符具有较高的AAD,约为0.11.
结论:
- 液体-液体分区是一种可行的独立方法,用于分配S,A和B描述符.
- 特定的有机和水性双相系统的组合提供了准确的描述符赋值.
- 固体化合物的E描述符的分配需要进一步调查.
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