A quantum-chemical-based guide to analyze/quantify the cytotoxicity of ionic liquids was written by Torrecilla, J. S.;Palomar, J.;Lemus, J.;Rodriguez, F.. And the article was included in Green Chemistry in 2010.Related Products of 79917-89-8 This article mentions the following:
A COSMO-RS descriptor (Sσ-profile) has been used in quant. structure-activity relationship studies (QSARs) based on a neural network for the prediction of the toxicol. effect of ionic liquids (ILs) on a leukemia rat cell line (Log EC50 IPC-81) for a wide variety of compounds including imidazolium, pyridinium, ammonium, phosphonium, pyrrolidinium and quinolinium ILs. Sσ-profile is a two-dimensional quantum-chem. parameter capable of characterizing the electronic structure and mol. size of cations and anions. By using a COSMO-RS descriptor for a training set of 105 compounds (96 ILs and 9 closely related salts) with known biol. activities (exptl. Log EC50 IPC-81 values), a reliable neural network was designed for the systematic anal. of the influence of structural IL elements (cation side chain, head group, anion type and the presence of functional groups) on the cytotoxicity of ∼450 IL compounds The Quant. Structure-Activity Map (QSAM), a new concept developed here, was proposed as a valuable tool for (i) the mol. understanding of IL toxicity, by relating Log EC50 IPC-81 parameters to the electronic structure of compounds given by quantum-chem. calculations; and (ii) the sustainable design of IL products with low toxicity, by linking the chem. structure of counterions to the predictions of IL cytotoxicity in handy contour plots. As a principal contribution, quantum-chem.-based QSAM guides allow the anal./quantification of the non-linear mixture effects of the toxicophores constituting the IL structures. Based on these favorable results, the QSAR model was applied to estimate IL cytotoxicities in order to screen com. available compounds with comparatively low toxicities. In the experiment, the researchers used many compounds, for example, 1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8Related Products of 79917-89-8).
1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8) belongs to imidazole derivatives. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. Imidazole has become an important synthon in the development of new drugs. Imidazole derivatives have antibacterial, antifungal and anticancer functionality. It interacts with DNA and also binds to protein and stops cell division.Related Products of 79917-89-8
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem