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In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line,Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions |
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| Authors: | C-W Cho J Ranke J Arning J Thöming U Preiss C Jungnickel |
| Institution: | 1. Centre for Environmental Research and Sustainable Technology (UFT), University of Bremen , Bremen , Germany;2. Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr–Universit?t Bochum , Bochum , Germany;3. Chemical Faculty, Gdańsk University of Technology , Gdańsk , Poland |
| Abstract: | |
| Keywords: | toxicity prediction ionic liquids density functional theory (DFT) linear free energy relationship (LFER) COSMO–RS quantitative structure–activity relationship (QSAR) |