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Abstract：
In this study, both practical and theoretical aspects of the solubility of edaravone (EDA) in Deep Eutectic Solvents (DESs) were considered. The solubility of edaravone in some media, including water, can be limited, which creates the need for new efficient and environmentally safe solvents. The solubility of EDA was measured spectrophotometrically and the complex intermolecular interactions within the systems were studied with the COSMO-RS framework. Of the four studied DES systems, three outperformed the most efficient classical organic solvent, namely dichloromethane, with the DES comprising choline chloride and triethylene glycol, acting as hydrogen bond donor (HBD), in a 1:2 molar proportion yielding the highest solubility of EDA. Interestingly, the addition of a specific amount of water further increased EDA solubility. Theoretical analysis revealed that in pure water or solutions with high water content, EDA stacking is responsible for self-aggregation and lower solubility. On the other hand, the presence of HBDs leads to the formation of intermolecular clusters with EDA, reducing self-aggregation. However, in the presence of a stoichiometric amount of water, a three-molecular EDA-HBD-water complex is formed, which explains why water can also act as a co-solvent. The high probability of formation of this type of complexes is related to the high affinity of the components, which exceeds all other possible complexes.
摘要：
在这项研究中,考虑了依达拉奉（EDA）在深共晶溶剂（DES）中的溶解度的实践和理论方面。依达拉奉在某些培养基中的溶解度,包括水,可以是有限的，这就需要新的高效和环境安全的溶剂。通过分光光度法测量EDA的溶解度，并使用COSMO-RS框架研究了系统内复杂的分子间相互作用。在研究的四个DES系统中，三个优于最有效的经典有机溶剂，即二氯甲烷，DES包含氯化胆碱和三甘醇，作为氢键供体（HBD），以1:2的摩尔比例产生最高溶解度的EDA。有趣的是,添加特定量的水进一步增加EDA溶解度。理论分析表明，在纯净水或高含水量溶液中，EDA堆积导致自聚集和较低的溶解度。另一方面,HBDs的存在导致与EDA形成分子间簇，减少自聚集。然而,在化学计量的水存在下，形成三分子EDA-HBD-水复合物，这解释了为什么水也可以充当助溶剂。这类复合物形成的高概率与组分的高亲和力有关，超过所有其他可能的复合物。
