(388g) Interaction of Room Temperature Ionic Liquids With Lipid Membrane: A Molecular Simulation Study

Shah, J. K. - Presenter, University of Notre Dame
Maginn, E. J., University of Notre Dame

Ionic liquids exhibit extremely low vapor pressure suggesting that they are attractive alternatives to volatile organic compounds. However, elimination of air emissions does not necessarily imply that ionic liquids do not have environmental footprints and they do not pose health concerns. In fact, ionic liquids have been shown to be toxic to varying extents to different organism. However, a little progress has been achieved towards the molecular level understanding of the origins of ionic liquid toxicity.

Driven by the hypothesis that toxic effects of ionic liquids arise as a result of their interactions with the cell membranes, molecular dynamics simulations of ionic liquids in contact with a model lipid bilayer are carried out. Three ionic liquids with varying hydrophobicity are examined: 1-ethyl-3-methylimidazolium [emim] chloride, [emim] ethylsulfate and [emim] bis(trifluoromethanesulfonyl)imide. In this talk, the effect of these ionic liquids as a function of concentrations on the structure and dynamics of the lipid bilayer represented by 1-pamiltoyl-2-oleoyl-sn-glycero-3-phosphotidylcholine (POPC) will presented. Based on the simulation results, a mechanism of ionic liquid toxicity is proposed.