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Screening Ionic Solvents for Enhancing the Solubility of Water-Insoluble Natural Dyes
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2021-06-01 , DOI: 10.1021/acs.iecr.1c00785 Luiz Fernando Lepre 1 , Stéphane Sabelle 2 , Floriane Beaumard 2 , Ann Detroyer 2 , Marie-Céline Frantz 2 , Agilio Padua 1 , Margarida Costa Gomes 1
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2021-06-01 , DOI: 10.1021/acs.iecr.1c00785 Luiz Fernando Lepre 1 , Stéphane Sabelle 2 , Floriane Beaumard 2 , Ann Detroyer 2 , Marie-Céline Frantz 2 , Agilio Padua 1 , Margarida Costa Gomes 1
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One strategy to promote the use of natural dyes consists of developing solvents capable of increasing their solubility. Herein, in silico predictions of activity coefficients based on the conductor-like screening model COSMO-SAC were used to screen the most promising ionic solvents—ionic liquids or eutectic mixtures—for the dissolution of three natural dyes, namely, indigo, alizarin, and curcumin. The predicted logarithmic activity coefficients at infinite dilution, lnγ∞, indicate that small ions having high charge density and capable of establishing strong hydrogen bonds appear to be the best candidates. Anions such as acetate, methanesulfonate, chloride, bromide, and methyl- or ethyl-sulfate combined with small tetraalkylammonium-based, pyrrolidinium-based, and imidazolium-based cations seem to be the best candidates for the interaction and thus possible dissolution of the natural dyes. The eutectic mixture of such small cation–anion combinations with primary amines, small carboxylic acids, and zwitterions such as betaine and carnitine can lead to ionic solvents that are liquids at room temperature. The chosen potential ionic solvents were prepared, and the experimental solubility of the three natural dyes was measured and compared with that in water.
中文翻译：
筛选离子溶剂以提高水不溶性天然染料的溶解度
促进使用天然染料的一种策略包括开发能够增加其溶解度的溶剂。在此，基于类导体筛选模型 COSMO-SAC 的活度系数的计算机模拟预测用于筛选最有前途的离子溶剂 - 离子液体或低共熔混合物 - 用于溶解三种天然染料，即靛蓝、茜素和姜黄素。无限稀释时的预测对数活度系数，lnγ ∞，表明具有高电荷密度并能够建立强氢键的小离子似乎是最佳候选者。阴离子，如乙酸盐、甲磺酸盐、氯化物、溴化物和甲基或乙基硫酸盐与小的基于四烷基铵、吡咯烷鎓和咪唑鎓的阳离子结合似乎是相互作用的最佳候选物，因此可能溶解天然染料。这种小阳离子-阴离子组合与伯胺、小羧酸和两性离子（如甜菜碱和肉碱）的低共熔混合物可导致离子溶剂在室温下为液体。制备了选定的潜在离子溶剂，并测量了三种天然染料的实验溶解度并与水中的溶解度进行了比较。
更新日期：2021-06-17
中文翻译：
筛选离子溶剂以提高水不溶性天然染料的溶解度
促进使用天然染料的一种策略包括开发能够增加其溶解度的溶剂。在此，基于类导体筛选模型 COSMO-SAC 的活度系数的计算机模拟预测用于筛选最有前途的离子溶剂 - 离子液体或低共熔混合物 - 用于溶解三种天然染料，即靛蓝、茜素和姜黄素。无限稀释时的预测对数活度系数，lnγ ∞，表明具有高电荷密度并能够建立强氢键的小离子似乎是最佳候选者。阴离子，如乙酸盐、甲磺酸盐、氯化物、溴化物和甲基或乙基硫酸盐与小的基于四烷基铵、吡咯烷鎓和咪唑鎓的阳离子结合似乎是相互作用的最佳候选物，因此可能溶解天然染料。这种小阳离子-阴离子组合与伯胺、小羧酸和两性离子（如甜菜碱和肉碱）的低共熔混合物可导致离子溶剂在室温下为液体。制备了选定的潜在离子溶剂，并测量了三种天然染料的实验溶解度并与水中的溶解度进行了比较。
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