Predicting Toxicity of Ionic Liquids in Acetylcholinesterase Enzyme by the Quantitative Structure-Activity Relationship Method Using Topological Indexes was written by Yan, Fangyou;Xia, Shuqian;Wang, Qiang;Ma, Peisheng. And the article was included in Journal of Chemical & Engineering Data in 2012.HPLC of Formula: 79917-89-8 This article mentions the following:
A new topol. index (TI) was proposed based on atom characters (e.g., atom radius, atom electronegativity, etc.) and atom positions in the hydrogen-suppressed mol. structure in our previous work. In this work, the TI was used for predicting the toxicity of ILs in acetylcholin esterase (log EC50 AChE) by the multiple linear regression (MLR) method. For ILs composed entirely of cations and anions, the TIs are calculated from cations and anions, resp. The 221 ILs used in the MLR model are based on imidazolium (Im), pyridinium (Pyi), pyrrolidinium (Pyo), ammonium (Am), phosphonium (Ph), quinolinium (Qu), piperidinium (Pi), and morpholinium (Mo). The regression coefficient (R2) and the overall average absolute error (AAE) are 0.877 and 0.153, resp. In the experiment, the researchers used many compounds, for example, 1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8HPLC of Formula: 79917-89-8).
1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8) belongs to imidazole derivatives. 1H-imidazole is an imidazole tautomer which has the migrating hydrogen at position 1. It is a conjugate base of an imidazolium cation. It is a conjugate acid of an imidazolide. It is a tautomer of a 4H-imidazole. The pharmacophore of imidazole exists in bioactive compounds including amino acids, plant growth regulators and therapeutic agents.n increase of the alkyl chain length of the alcohols. HPLC of Formula: 79917-89-8
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem