Quantitative structure-activity relationship (QSAR) prediction of (eco)toxicity of short aliphatic protic ionic liquids
| Autor: | Esther Martí, Robert Cruañas, Brezana Peric, Jordi Sierra, Maria Antonia Garau |
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| Rok vydání: | 2014 |
| Předmět: |
Anions
Quantitative structure–activity relationship Chemistry Cell Survival Health Toxicology and Mutagenesis Public Health Environmental and Occupational Health Ionic Liquids Quantitative Structure-Activity Relationship General Medicine Pollution Combinatorial chemistry Aquatic organisms chemistry.chemical_compound Chlorophyta Cations Ionic liquid Toxicity Acetylcholinesterase Organic chemistry Araceae Environmental Pollutants Cholinesterase Inhibitors Organic Chemicals |
| Zdroj: | Ecotoxicology and environmental safety. 115 |
| ISSN: | 1090-2414 |
| Popis: | Ionic liquids (ILs) are considered as a group of very promising compounds due to their excellent properties (practical non-volatility, high thermal stability and very good and diverse solving capacity). The ILs have a good prospect of replacing traditional organic solvents in vast variety of applications. However, the complete information on their environmental impact is still not available. There is also an enormous number of possible combinations of anions and cations which can form ILs, the fact that requires a method allowing the prediction of toxicity of existing and potential ILs. In this study, a group contribution QSAR model has been used in order to predict the (eco)toxicity of protic and aprotic ILs for five tests (Microtox®, Pseudokirchneriella subcapitata and Lemna minor growth inhibition test, and Acetylcholinestherase inhibition and Cell viability assay with IPC-81 cells). The predicted and experimental toxicity are well correlated. A prediction of EC50 for these (eco)toxicity tests has also been made for eight representatives of the new family of short aliphatic protic ILs, whose toxicity has not been determined experimentally to date. The QSAR model applied in this study can allow the selection of potentially less toxic ILs amongst the existing ones (e.g. in the case of aprotic ILs), but it can also be very helpful in directing the synthesis efforts toward developing new “greener” ILs respectful with the environment (e.g. short aliphatic protic ILs). |
| Databáze: | OpenAIRE |
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