Application of atomic electrostatic potential descriptors for predicting the eco-toxicity of ionic liquids towards leukemia rat cell line

Abstract

The toxicity assessment of ionic liquids (ILs) towards the environment and living organisms has received great attention. Nevertheless, the huge number of ILs makes the toxicity data collection expensive and time-consuming, which motivates modeling development to fill data gaps of ILs toxicity. The group contribution (GC) method has been extensively applied for the estimation of various properties of ionic liquids. This study proposed a novel method, named the non-integer group contribution (NGC) method, which creatively utilizes the atomic electrostatic potential descriptors for modeling. Specifically, the average values of electrostatic potential (AVEP) and the electrostatic potential surface area (SEP) of atoms in the cations and anions of ILs were calculated and used to obtain the group descriptors in this work. Two NGC models were developed to predict the toxicity of ILs. Results show that both proposed models have satisfactory predictability. In contrast, the NGC-2 model based on SEP descriptors exhibits better predictability due to its higher coefficient of determination (R2 = 0.927), the lower average absolute relative deviation (AARD = 11.257 %) and root mean square error (RMSE = 0.261) for the entire dataset. The NGC-2 model also shows better performance than the traditional GC method, demonstrating its advanced superiority. Therefore, the proposed approach has high potential in terms of generalization and applicability for predicting the property of compounds.