A structure-activity relationship study of the toxicity of ionic liquids using an adapted Ferreira-Kiralj hydrophobicity parameter was written by Melo, Eduardo Borges de. And the article was included in Physical Chemistry Chemical Physics in 2015.Computed Properties of C7H7ClN2 This article mentions the following:
The Ferreira-Kiralj hydrophobicity parameter Wc is a number fraction of hydrophobic carbon atoms and can be regarded as a constitutional descriptor since its calculation depends only on the number of polar and nonpolar carbons in a compound Hydrophobicity is important to the toxicity of ionic liquids (ILs), which are salts by nature. Herein, a descriptor for this property was calculated using a simple adaptation of the type of polar carbon atoms included (WcAdap) to explore the possibility of its use in quant. structure-activity relationship (QSAR) studies of ILs. The resulting model was tested using a database of ILs with toxicity against the Leukemia rat cell line IPC-81. Two other models were constructed using Crippen log P and Mannhold log P descriptors, which are both available in the free program PaDEL. The use of WcAdap led to a better and more indicative model. Thus, WcAdap may be a suitable mol. descriptor for the hydrophobicity of ILs in QSAR studies. In the experiment, the researchers used many compounds, for example, 1-(Cyanomethyl)pyridin-1-ium chloride (cas: 17281-59-3Computed Properties of C7H7ClN2).
1-(Cyanomethyl)pyridin-1-ium chloride (cas: 17281-59-3) belongs to pyridine derivatives. Pyridine has a dipole moment and a weaker resonant stabilization than benzene (resonance energy 117 kJ·mol−1 in pyridine vs. 150 kJ·mol−1 in benzene). Pyridine groups exist in countless molecules, and their applications include catalysis, drug design, molecular recognition, and natural product synthesis.Computed Properties of C7H7ClN2