Filling environmental data gaps with QSPR for ionic liquids: Modeling n-octanol/water coefficient was written by Rybinska, Anna;Sosnowska, Anita;Grzonkowska, Monika;Barycki, Maciej;Puzyn, Tomasz. And the article was included in Journal of Hazardous Materials in 2016.Electric Literature of C7H13ClN2 This article mentions the following:
Ionic liquids (ILs) form a wide group of compounds characterized by specific properties that allow using ILs in different fields of science and industry. Regarding that the growing production and use of ionic liquids increase probability of their emission to the environment, it is important to estimate the ability of these compounds to spread in the environment. One of the most important parameters that allow evaluating environmental mobility of compound is n-octanol/water partition coefficient (KOW). Exptl. measuring of the KOW values for a large number of compounds could be time consuming and costly. Instead, computational predictions are nowadays being used more often. The paper presents new quant. structure-property relationship (QSPR) model that allows predicting the logarithmic values of KOW for 335 ILs, for which the exptl. measured values had been unavailable. We also estimated bioaccumulation potential and point out which group of ILs could have neg. impact on environment. In the experiment, the researchers used many compounds, for example, 1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8Electric Literature of C7H13ClN2).
1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8) belongs to imidazole derivatives. The solubility of imidazoles in ethers is lower than that in alcohols and decreases with increasing chain length of the ethers . In contrast, the solubility of benzimidazoles in alcohols (C3–C6) is higher than in water and generally decreases with a Imidazole based anticancer drug find applications in cancer chemotherapy. It is used as buffer component for purification of the histidine tagged recombinant proteins in immobilized metal-affinity chromatography (IMAC).Electric Literature of C7H13ClN2
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem