A simple method for assessing chemical toxicity of ionic liquids on Vibrio fischeri through the structure of cations with specific anions.

Both water and non-water soluble ionic liquids (ILs) may be toxic where ILs soluble in water can be released into aquatic ecosystems. Toxicity of ILs can be determined as effective nominal concentration EC because it is important to assess the toxicity of ILs by an inhibition assay, which can evaluate the toxicological danger of ILs. A novel model is introduced for desk calculations of chemical toxicity of ILs based on Vibrio fischeri with more reliance on their answers as one could attach to the more complex outputs. It requires only specific elemental compositions of cations and anions as well as the presence of some molecular fragments in cations with particular anions. The measured values of logEC(/μM) for 187 ILs corresponding to 250 experimental data were used to derive and test of the new model. For 153 ILs (203 datapoints), where the reported values of logEC(/μM) as training and test sets by one of the best quantitative structure-activity relationship (QSAR) were available, the new method gives more reliable predictions. The present simple method is also tested with further 34 (47 datapoints), which confirm good forecasting reliability of the new model.