What is it about?
Five in silico Principal Properties (PPs) for 218 heterocyclic cations and four PPs for 38 organic and inorganic anionic counterparts of ionic liquids (ILs) were derived by the VolSurf+ approach. VolSurf+ physicochemical descriptors take into account several cationic ILs structural features such as heterocyclic aromatic and non-aromatic cationic cores, alkyl chain length, presence of oxygen atoms in the substituents as well as the properties of a wide variety of inorganic and organic anions. Combination of these cation and anion PPs can provide descriptors for over 8000 ionic liquids thus allowing the development of QSPR models for ILs cytotoxicity (IPC-81 rat cell line) and enzyme toxicity (acetylcholinesterase inhibition).
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Why is it important?
The adoption of a Partial Least Squares (PLS) approach provided affordable predictions allowing to establish priorities in selecting ILs for experimental hazard assessment as required by the REACH regulation.
Perspectives
This work provides to the scientific community a new, simple and affordable tool to investigate the relationships between ILs properties and their chemical structure. In fact, combination of cation and anion PPs here reported can be conveniently adopted as suitable descriptors for over 8000 ionic liquids in a variety of QSPR studies. In conclusion the availability of VolSurf+ in silico Principal Properties opens a new scenario for conjugating efficiency and sustainability of ILs.
Professor Giuseppe Musumarra
Universita degli Studi di Catania
Read the Original
This page is a summary of: Cyto- and enzyme toxicities of ionic liquids modelled on the basis of VolSurf+ descriptors and their principal properties, SAR and QSAR in Environmental Research, March 2016, Taylor & Francis,
DOI: 10.1080/1062936x.2016.1156571.
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