Predicting Toxicity of Ionic Liquids in Acetylcholinesterase Enzyme by the Quantitative Structure–Activity Relationship Method Using Topological Indexes

A new topological index (TI) was proposed based on atom
characters
(e.g., atom radius, atom electronegativity, etc.) and atom positions
in the hydrogen-suppressed molecule structure in our previous work.
In this work, the TI was used for predicting the toxicity of ILs in
acetylcholin esterase (log EC50 AChE) by the multiple linear
regression (MLR) method. For ILs composed entirely of cations and
anions, the TIs are calculated from cations and anions, respectively.
The 221 ILs used in the MLR model are based on imidazolium (Im), pyridinium
(Pyi), pyrrolidinium (Pyo), ammonium (Am), phosphonium (Ph), quinolinium
(Qu), piperidinium (Pi), and morpholinium (Mo). The regression coefficient
(R2) and the overall average absolute
error (AAE) are 0.877 and 0.153, respectively.