102,416 research outputs found
Effects of the heteroaromatic moiety on spectroscopic properties, pKa and reactivity of azoles: a chemometric study
No full text"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 textQuantitative Organic Analysis. Part 3. Identification of Drugs and their Metabolites by PCA of Standardized TLC Data.
No full textSearch for cluster effects in p+12C elastic scattering by a diffractional method
No full textWe investigate medium-energy angular distribution data of proton elastic scattering on 12C, with the aim to probe the existence of cluster distributions in the ground state of 12C. In our approach, we exploit Coupled-channel calculations to describe the scattering from a spheroidal-like structure, and we include a further contribution, based on a diffraction scattering formula, to explicitly take into account a possible triangular α-cluster structure of the target. From the present analysis, we find a quite small cluster component in 12C ground state (with an upper limit on the occurrence probability of 1%, 99.75% confidence level) and an inter-cluster distance of ≃3.9 fm. These values are compared with several theoretical predictions reported in the literature
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
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
Polarity 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
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