0000000000225791
AUTHOR
Alessio Paternò
Polarity study of ionic liquids with the solvatochromic dye Nile Red: a QSPR approach using in silico VolSurf+ descriptors
The in silico VolSurfþ descriptors, accounting for both cationic and anionic structural features of ionic liquids (ILs) were used to develop a Partial Least Squares (PLS) model able to establish a Quantitative Structure Property Relationship (QSPR) correlation with their solvatochromic dye Nile Red polarity. The PLS model allowed prediction of ENR values for 116 ILs providing an in silico ILs polarity database.
Prediction of ionic liquid's heat capacity by means of their in silico principal properties
The in silico principal properties (PPs) of ionic liquids (ILs), derived by means of the VolSurf+ approach, were used to develop a Partial Least Squares (PLS) model able to find a quantitative correlation among IL descriptors (accounting for both cationic and anionic structural features) and heat capacity values, providing affordable predictions validated by experimental Cp measurements for an external set of ILs. In silico predictions allowed the selection of a limited number of structurally different ILs with similar Cp values, providing the possibility to select an optimal IL according to efficiency, as well as to environmental and economic sustainability. The present general procedure, …
A multivariate insight into ionic liquids toxicities
A multivariate insight into Ionic Liquids' (ILs) toxicity, a broad term highly dependent on the biological systems adopted as “sensors”, addressed four main groups of toxicities: aquatic toxicity, toxicity towards fungi and bacteria, cytotoxicity towards IPC-81 rat cell lines and acetylcholinesterase enzyme inhibition. This approach, summarizing toxicity information available from a huge amount of scattered literature data, allowed derivation of aquatic toxicity scores for 104 ILs and bacteria and fungi toxicity scores for 87 ILs as well as identification of a correlation between aquatic ecotoxicity and the response of IPC-81 rat cell lines. Further evidence on the effects of cation structu…