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

^*Electronic supplementary information (ESI) available See DOI:http://dx.doi.org/10.1080/1062936X.2015.1120778

Abstract

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

Keywords:

• Ionic liquids
• aquatic toxicity
• physicochemical descriptors
• VolSurf
• molecular interaction fields
• hydrophobic–hydrophilic balance

Acknowledgements

This work was supported by the University of Catania under grant (FIR project ECDF5E and PhD grant to AP).

Notes

^* Electronic supplementary information (ESI) available See DOI:http://dx.doi.org/10.1080/1062936X.2015.1120778