Predicting the Toxicity of Ionic Liquids in Leukemia Rat Cell Line by the Quantitative Structure–Activity Relationship Method Using Topological Indexes

On the basis of the new topological index (TI)
proposed in our previous work, a multiple linear regression (MLR)
model was developed for predicting the toxicity of ionic liquids (ILs)
in Leukemia Rat Cell Line (log EC50 IPC-81). The TI is derived from atom characters (e.g., atom radius, atom
electronegativity, etc.) and atom position in the hydrogen-suppressed
molecule structure. Because ILs are composed entirely of cations and
anions, the TIs are calculated from cation and anion,
respectively. A third TI was also proposed to depict
the interaction of anion and cation. The toxicity of 173 ILs, which
are based on imidazolium (Im), pyridinium (Py), pyrrolidinium (Pyr),
ammonium (Am), phosphonium (Ph), quinolinium (Qu), piperidinium (Pi),
and morpholinium (Mo), was calculated by the model. The regression
coefficient (R2) and the overall average
absolute error (AAE) are 0.938 and 0.226, respectively.