Quantum structure activity relationship (QSAR) method to predict the toxicity of ionic liquids

This study focuses on the prediction of the toxicity of ionic liquid. Despite the existence of other methods with their limitation to predict toxicity of ionic liquid such as the quantitative structure activity relationship, partial least square discriminant, acute toxicity and etc., quantum structure activity relationship (QSAR) method have been used in this study to predict the toxicity of IL’s at molecular level using density functional theory (DFT) based computational programme code of Dmol3. The objectives are basically broken down into three level. The first level is to identify the molecular structure of the toxic ionic liquids which may give harmful effects to the environment. Next, once the samples have been identified, the geometries of molecular structure of IL’s are optimized and calculate the values of the toxicity descriptors such as electrophilicity index (ω), hardness (