Yan, Fangyou published the artcilePredicting Toxicity of Ionic Liquids in Acetylcholinesterase Enzyme by the Quantitative Structure-Activity Relationship Method Using Topological Indexes, Safety of 1-(Cyanomethyl)pyridin-1-ium chloride, the publication is Journal of Chemical & Engineering Data (2012), 57(8), 2252-2257, database is CAplus.
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.
Journal of Chemical & Engineering Data published new progress about 17281-59-3. 17281-59-3 belongs to pyridine-derivatives, auxiliary class Pyridine,Nitrile,Salt, name is 1-(Cyanomethyl)pyridin-1-ium chloride, and the molecular formula is C20H19NO4, Safety of 1-(Cyanomethyl)pyridin-1-ium chloride.
Referemce:
https://en.wikipedia.org/wiki/Pyridine,
Pyridine | C5H5N – PubChem