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To predict antimicrobial activities i.e., minimal inhibitory concentration (MIC) and minimal biocidal concentration (MBC) for ionic liquids (ILs) against Escherichia coli, Staphylococcus aureus and Candida albicans, six quantitative structure-activity relationship (QSAR) models were developed using linear free energy relationship (LFER) descriptors calculated by density functional theory and conductor...
In silico prediction model for toxicological effects of ionic liquids (ILs) is useful to understand ILs' toxicological interactions and to design environmentally benign IL structures. Actually, it is essential since the types of ILs are extremely numerous. Accordingly, prediction models were developed in this study. For the modelling, well-defined linear free energy relationship (LFER) descriptors...
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