Norm index in QSTR work for predicting toxicity of ionic liquids on Vibrio fischeri

Ionic liquids have been becoming new ‘green solvent’ because of the low saturation vapor pressure, less volatilization and more recycling utilization. Since most ILs are soluble in water, it should be indispensable to evaluate the ecotoxicology effect of ILs on aquatic environment before using them widely. Based on the concept of norm index, a set of norm descriptors were proposed for anions, cations and ILs. The whole IL structure optimization method has been used to build a predictive norm index-based quantitative structure-toxicity relationship model for the toxicity of ILs on Vibrio fischeri. Statistical results indicated that norm descriptors were reliable and robust in expressing the relationship between structural information and toxicity of ILs. Meanwhile, a series of ILs without experimental values were predicted based on this stable QSTR model. The results indicated that for imidazole-based ILs, an increase in the length of substituent in the branch could enhance the toxicity of ILs on Vibrio fischeri, and the branch contains hydroxyl group, double bond or triple bonds might reduce the toxicity of ILs. Results obtained in this present work would be valuable for the molecular design and the toxicity evaluation toward aquatic organism of ILs. •The contribution of ‘ion-ion interaction’ could affect the toxicity of ILs.•Whole IL structure optimization method is firstly used in describing the toxicity of ILs on Vibrio fischeri.•A stable QSTR model was built based on generalized norm descriptors.