Fernandes Cláudio C, Paiva Alexandre, Haghbakhsh Reza, Duarte Ana Rita C
LAQV, REQUIMTE, Departamento de Química, Nova School of Science and Technology, 2829-516, Caparica, Portugal.
Sci Rep. 2025 Jan 31;15(1):3862. doi: 10.1038/s41598-025-87050-3.
Hansen Solubility Parameters (HSPs) are widely used as a tool in solubility studies. Given the variety of existent approaches to predict these parameters, this investigation focused on estimating the HSPs of a set of Natural Deep Eutectic Systems (NADES), using empirical (EM) and semi-empirical models (SEM), and then understanding their differences/similarities. Although these theoretical models are designed and recommended mostly for simple molecules or simple solutions, they are still being used in eutectic systems studies, mainly empirical ones. Thus, a preliminary test was conducted with a set of conventional solvents, in which their experimental values of HSPs are known. Besides the confirmation of the EM as the most suitable for these kinds of regular solvents, the results found also showed a very similar behaviour to what was observed in NADES, i.e., in terms of suggesting the EM and SEM with the highest/lowest similarity. Furthermore, it was concluded that although there is a large discrepancy between the estimated values of the hydrogen bond parameter, especially for systems with a higher polar character, there is still a good similarity for the other parameters. In fact, it was observed that, when combining the semi-empirical models, it was possible to obtain a value of the hydrogen bond parameter more similar to the empirical ones.
汉森溶解度参数（HSPs）在溶解度研究中被广泛用作一种工具。鉴于预测这些参数存在多种方法，本研究聚焦于使用经验模型（EM）和半经验模型（SEM）来估算一组天然低共熔体系（NADES）的HSPs，然后了解它们的差异/相似之处。尽管这些理论模型大多是为简单分子或简单溶液设计和推荐的，但它们仍被用于低共熔体系研究，主要是经验模型。因此，对一组已知HSPs实验值的常规溶剂进行了初步测试。除了证实EM最适合这类常规溶剂外，所发现的结果还显示出与在NADES中观察到的行为非常相似，即在表明具有最高/最低相似性的EM和SEM方面。此外，得出的结论是，尽管氢键参数的估计值之间存在很大差异，特别是对于具有较高极性特征的体系，但其他参数仍有很好的相似性。事实上，观察到，当结合半经验模型时，有可能获得一个与经验模型更相似的氢键参数值。
