Modelling the aquatic toxicity of ionic liquids by means of VolSurf+ in silico descriptors

VolSurf+ in silico physicochemical descriptors for both the cationicand the anionic counterparts of ionic liquids (ILs) have been derived.These descriptors, suitable for molecular modelling of IL structureswhich, due to their amphiphilic nature, interact strongly withbiological matrices, can be related to aquatic toxicity by means ofa partial least squares statistical model. This model gives an insightinto the relationships between structural physicochemical propertiesand aquatic toxicity as well as a satisfactory quantitative structure–property correlation, allowing prediction of aquatic toxicity scores of ILs.