716 research outputs found
A multivariate insight into ionic liquids toxicities
No full textA 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 structural features such as the increase of IL toxicity on increasing the length of the side chain and its decrease when oxygen atoms are present in the side chain was obtained. Maximum dialkyloxyether imidazolium toxicity was observed for ILs having 7-9 carbon atoms in each side chain, while toxicity decreased for ILs with a higher number of carbons, probably due to the formation of micellar aggregates
"Classical" and "magnetic" aromaticities as new descriptors for heteroaromatics in QSAR's. PLS prediction of Tetrahymena pyriformis growth inhibition by heteroaromatics
No full textEffects of the heteroaromatic moiety on the antisecretory activities of heteroarylmethyl heteroaryl sulfides
No full textPolarity study of ionic liquids with the solvatochromic dye Nile Red: a QSPR approach using in silica VolSurf+ descriptors
No full textThe 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
PANDORA, a new facility for interdisciplinary in-plasma physics
No full textPANDORA, Plasmas for Astrophysics, Nuclear Decays Observation and Radiation for Ar- chaeometry, is planned as a new facility based on a state-of-the-art plasma trap confining energetic plasma for performing interdisciplinary research in the fields of Nuclear Astrophysics, Astrophysics, Plasma Physics and Applications in Material Science and Archaeometry: the plasmas become the environment for mea- suring, for the first time, nuclear decay rates in stellar-like condition (such as 7Be decay and beta-decay involved in s-process nucleosynthesis), especially as a function of the ionization state of the plasma ions. These studies will give important contributions for addressing several astrophysical issues in both stellar and primordial nucleosynthesis environment (e.g., determination of solar neutrino flux and 7Li Cosmolog- ical Problem), moreover the confined energetic plasma will be a unique light source for high-performance stellar spectroscopy measurements in the visible, UV and X-ray domains, offering advancements in obser- vational astronomy. As to magnetic fields, the experimental validation of theoretical first- and second-order Land ́e factors will drive the layout of next-generation polarimetric units for the high-resolution spectro- graph of the future giant telescopes. In PANDORA new plasma heating methods will be explored, that will push forward the ion beam output, in terms of extracted intensity and charge states. More, advanced and optimized injection methods of ions in an ECR plasma will be experimented, with the aim to optimize its capture efficiency. This will be applied to the ECR-based Charge Breeding technique, that will improve the performances of the SPES ISOL-facility at Laboratori Nazionali di Legnaro-INFN. Finally, PANDORA will be suitable for energy conversion, making the plasma a source of high-intensity electromagnetic radiation, for applications in material science and archaeometry
Prediction of ionic liquid's heat capacity by means of their in silico principal properties
No full textThe 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, using readily available descriptors for above 8000 ILs and adopting an accessible statistical procedure such as PLS, could be extended to other QSPR models
Modelling the aquatic toxicity of ionic liquids by means of VolSurf in silico descriptors
No full textVolSurf+ in silico physicochemical descriptors for both the cationic and the anionic counterparts of ionic liquids (ILs) have been derived. These descriptors, suitable for molecular modelling of IL structures which, due to their amphiphilic nature, interact strongly with biological matrices, can be related to aquatic toxicity by means of a partial least squares statistical model. This model gives an insight into the relationships between structural physicochemical properties and aquatic toxicity as well as a satisfactory quantitative structure–property correlation, allowing prediction of aquatic toxicity scores of ILs
Effects of the heteroaromatic moiety on spectroscopic properties, pKa and reactivity of azoles: a chemometric study
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