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.SDS of cas: 17281-59-3 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-(Cyanomethyl)pyridin-1-ium chloride (cas: 17281-59-3SDS of cas: 17281-59-3).
1-(Cyanomethyl)pyridin-1-ium chloride (cas: 17281-59-3) belongs to pyridine derivatives. In contrast to benzene, Pyridine’s electron density is not evenly distributed over the ring, reflecting the negative inductive effect of the nitrogen atom. Pyridine derivatives are also useful as small-molecule α-helix mimetics that inhibit protein-protein interactions, as well as functionally selective GABA ligands.SDS of cas: 17281-59-3