A structure-activity relationship study of the toxicity of ionic liquids using an adapted Ferreira-Kiralj hydrophobicity parameter

作者：de Melo Eduardo Borges^*

来源：Physical Chemistry Chemical Physics, 2015, 17(6): 4516-4523.

DOI：10.1039/c4cp04142a

The Ferreira-Kiralj hydrophobicity parameter W-c 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 (W(c)Adap) to explore the possibility of its use in quantitative 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 CrippenlogP and Mannhold log P descriptors, which are both available in the free program PaDEL.

• 出版日期2015