This study performs a screening of potential Ionic Liquids (ILs) for the extraction of Docosahexaenoic Acid (DHA) compounds by the calculation of capacity values. For this purpose, a Conductor-Like Screening Model for Real Solvents (COSMO-RS) was employed to study the molecular structures of the ILs, and therefore, predict their extraction potential. The capacity values of 22 anions combined with 16 cations based ILs, were investigated to evaluate the effectiveness of ILs in the extraction of DHA. It was found that among the investigated ILs, a combination of tetramethyl ammonium with SO₄ or Cl was the best fit for DHA extraction, followed by pyrrolidinium, imidazolium, pyridinium and piperidinium. Furthermore, it was observed that the extraction capacity and the selectivity of ILs decreased with an increase in alkyl chain length; therefore, ethyl chain-ILs, with the shortest chain lengths, were found to be most suitable for DHA extraction. The predicted results were validated through the experimentally calculated extraction yield of a DHA compound from Nannochloropsis sp. Microalgae. Five selected ILs, namely [EMIM][Cl], [BMIM][Cl], [TMAm][Cl], [EMPyr][Br] and [EMPyrro][Br], were selected from COSMO-RS for empirical extraction purposes, and the validation results pinpointed the good prediction capabilities of COSMO-RS. The findings in this study can simplify the process of selecting suitable ILs for DHA extraction and reduce the number of required empirical evaluations.

中文翻译：

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使用COSMO-RS筛选模型预测从微藻中固态提取二十二碳六烯酸（DHA）的潜在离子液体（ILs）。

这项研究通过计算容量值对用于提取二十二碳六烯酸（DHA）化合物的潜在离子液体（ILs）进行了筛选。为此，采用了类似实导体的导体类似物筛选模型（COSMO-RS）来研究IL的分子结构，并因此预测其提取潜力。研究了22种阴离子与16种基于阳离子的ILs的容量值，以评估ILs在DHA提取中的有效性。发现在所研究的离子液体中，四甲基铵与SO ₄的组合Cl最适合DHA提取，其次是吡咯烷鎓，咪唑鎓，吡啶鎓和哌啶鎓。此外，观察到随着烷基链长度的增加，IL的提取能力和选择性降低；因此，发现链长最短的乙基-ILs最适合DHA提取。通过实验计算得自Nannochloropsis sp。的DHA化合物的提取得率，验证了预测结果。微藻。从COSMO-RS中选择了五个选定的IL，即[EMIM] [Cl]，[BMIM] [Cl]，[TMAm] [Cl]，[EMPyr] [Br]和[EMPyrro] [Br]，用于经验提取验证结果指出了COSMO-RS的良好预测能力。这项研究中的发现可以简化为DHA提取选择合适的IL的过程，并减少所需的经验评估次数。