In silico cytotoxicity estimation of ionic liquids based on their two- and three-dimensional structural descriptors was written by Fatemi, Mohammad H.;Izadiyan, Parisa. And the article was included in Monatshefte fuer Chemie in 2011.Formula: C7H7ClN2 This article mentions the following:
The cytotoxicity of a series of ionic liquids containing ammonium, pyrrolidinium, imidazolium, pyridinium, and piperidinium cations against leukemia rat cell line IPC-81 was estimated from their structural parameters using quant. structure-activity relationship methodol. Linear and nonlinear models were developed using genetic algorithm multiple linear regression and multilayer perceptron neural network approaches. Robustness and reliability of the constructed models were evaluated by internal, external, and Y-randomization procedures. Furthermore, the chem. applicability domain was determined via a leverage approach for each model. The results of this study revealed that the contribution of structural characteristics of the anionic parts of the studied ILs were fewer than of the cationic parts. In the experiment, the researchers used many compounds, for example, 1-(Cyanomethyl)pyridin-1-ium chloride (cas: 17281-59-3Formula: C7H7ClN2).
1-(Cyanomethyl)pyridin-1-ium chloride (cas: 17281-59-3) belongs to pyridine derivatives. Pyridines are an important class of heterocycles and occur in polysubstituted forms in many naturally occurring biologically active compounds, drug molecules and chiral ligands. Several pyridine derivatives play important roles in biological systems. While its biosynthesis is not fully understood, nicotinic acid (vitamin B3) occurs in some bacteria, fungi, and mammals.Formula: C7H7ClN2