Development of a novel mathematical model using a group contribution method for prediction of ionic liquid toxicities

A new mathematical model has been developed that expresses the toxicities (EC50 values) of a wide variety of ionic liquids (ILs) towards the freshwater flea Daphnia magna by means of a quantitative structure–activity relationship (QSAR). The data were analyzed using summed contributions from the cations, their alkyl substituents and anions. The model employed multiple linear regression analysis with polynomial model using the MATLAB software. The model predicted IL toxicities with R2 = 0.974 and standard error of estimate of 0.028. This model affords a practical, cost-effective and convenient alternative to experimental ecotoxicological assessment of many ILs.

► We develop a new model which can predict ionic liquid toxicities towards Daphnia magna.
► Quantitative structure–activity relationship via group contribution method is used.
► Model is developed via multiple linear regression analysis and polynomial model.
► High model accuracy with R2 = 0.974 and standard error of estimate of 0.028.