Comparison of three sequential extraction procedures (original and modified 3 steps BCR procedure) applied to sediments of different origin

The 3 steps sequential extraction procedure proposed by the Standards Measurements and Testing program (SM&T--formerly BCR) of the European Union has been applied for the speciation of metals in sediments. Results obtained by the application of the BCR standardized procedure were compared to those of two four step sequential extraction procedures, which are different from the BCR procedure only for the introduction of an additional step with NaOCl, as 2nd and 3rd step respectively. Five different metals have been taken into consideration: Cd, Cu, Ni, Pb and Zn. The analytical performances of the laboratory have been evaluated using three certified reference materials: the BCR 601 lake sediment for the BCR sequential extraction procedure, PACS-1 and MESS-1 for total metal concentration. Results showed that the efficiency of NaOCl treatment is higher or at least equal to that of H2O2 treatment and that its selectivity is quite satisfying. Moreover the NaOCl treatment doesn't significantly influence the extraction of the easily reducible fraction.     

Discrimination between ethanol inhibition models in a continuous alcoholic fermentation process using flocculating yeast

Discrimination between different rival models for describing the inhibitory effect of ethanol both on yeast growth and on fermentation was studied for a continuous process of alcoholic fermentation in a tower reactor with recycling of flocculating cells. Models tested include linear, parabolic, hyperbolic, exponential, and generalized nonlinear power-law types. The best expressions were identified under the criteria that all the kinetic parameters should assume acceptable values in a feasible range and should result in the best fit of the experimental data. The kinetic parameters were estimated from steady-state data of several sugar concentrations in feeding stream (S₀ = 160, 170, 180, 190, 200 g/L), constant dilution rate (D = 0.2 h^-1), recycle ratio (α = 13.6), and temperature (T = 30°C). The best model for the yeast growth was of power-law type, whereas for the product formation the best model was of linear type. These models were able to reproduce the trends of the process variables satisfactorily.     

TOPS-MODE based QSARs derived from heterogeneous series of compounds. Applications to the design of new herbicides

A new application of TOPological Sub-structural MOlecular DEsign (TOPS-MODE) was carried out in herbicides using computer-aided molecular design. Two series of compounds, one containing herbicide and the other containing nonherbicide compounds, were processed by a k-Means Cluster Analysis in order to design the training and prediction sets. A linear classification function to discriminate the herbicides from the nonherbicide compounds was developed. The model correctly and clearly classified 88% of active and 94% of inactive compounds in the training set. More specifically, the model showed a good global classification of 91%, i.e., (168 cases out of 185). While in the prediction set, they showed an overall predictability of 91% and 92% for active and inactive compounds, being the global percentage of good classification of 92%. To assess the range of model applicability, a virtual screening of structurally heterogeneous series of herbicidal compounds was carried out. Two hundred eighty-four out of 332 were correctly classified (86%). Furthermore this paper describes a fragment analysis in order to determine the contribution of several fragments toward herbicidal property; also the present of halogens in the selected fragments were analyzed. It seems that the present TOPS-MODE based QSAR is the first alternate general "in silico" technique to experimentation in herbicides discovery.     

Influence of pH and Matrix Components in the Chromatographic Response of Pesticides

The pH effect of potato, apple, and soil matrices on the chromatographic response of nine pesticides was evaluated. All chromatographic analyses were performed in duplicate on a gas chromatograph with electron capture detection. The matrix effect observed in the chromatographic response of the pesticides was evaluated by comparison. We compared the chromatographic response of each pesticide in pure solvent and in organic extract obtained for the matrices. The organic extracts were obtained by solid–liquid extraction with partition at low temperature. Depending on the matrix pH, a greater or lesser amount of co-extractives can be extracted into the organic phase, which affects the matrix effect. The pH of the samples before the extraction process was modified in order to check their influence on pesticide responses. Statistical analyses involving principal component analysis and marginal means revealed that, in the potato and apple matrices, the co-extractives exerted positive effects on the chromatographic response of the analytes. At lower pH, the extraction of co-extractives from potato and apple was favored, thus increasing the matrix effect for these samples.     

Levels of Pesticide Residues in Food: Evaluation of Data from Total Diet Studies in Italy

Abstract

Total Diet Studies on pesticide residues in foods carried out in Italy in the last two decades are briefly summarized and data are discussed. Health risk assessment is expressed by the ratio total intake/ADI (%ADI ingested) for each compound and by the sum of the percentages of ADI for each compound within the same class of pesticides.

The total dietary intake of chlorinated pesticides, that was almost 100% of ADI in the years 1970-74, decreased down to 10% in the period 1978-84. This trend was confirmed for DDT in recent years, while data on Lindane and Heptachlor seem to be constant.

As regards the organophosphorus pesticides the sum of the percentages of ADI ingested for each compound, extrapolated from recent data (1990-1991) is about 20% and can be regarded as reasonably acceptable because the study included practically all the mainly used compounds.

Only few data are available for some pesticides like dithiocarbamates, especially EBDCs and their derivatives (e.g. ETU), other carbamates (e.g. aldicarb), paraquat etc. Moreover, analytical methods for these compounds should be improved.

The need for a considerable improvement in the number and organization of monitoring structures, in the use of standardized analytical procedures, in good laboratory practice standards and in the realibility of “monitoring protocols” and their homogeneity is evidenced.     

Continental and Antarctic Lichens: isolation,identification and molecular modeling of the depside tenuiorin from the Antarctic lichen Umbilicaria antarctica as tau protein inhibitor

Abstract

Alzheimer´s disease (AD) is the most common form of dementia involving Aβ and tau protein. So far, AD cure remains elusive, but considering that AD progresses throughout tau pathology, which turns tau protein an appropriate target, besides tau is also included in other neurodegenerative disorders named as tauopathies. Here, we have isolated seventeen compounds belonging to six lichens species. Due to scarce of spectroscopic data of the compound 5,7-dihydroxy-6-methylphthalide, we explained their structural elucidation based on NMR data. In this study, we show that only tenuiorin from Umbilicaria antarctica inhibited 50% of tau 4R at 100?µM. Then, we shown that molecular interactions of tenuiorin with the steric zipper model of the hexapeptide ³⁰⁶VQIVYK³¹¹ were studied by docking calculations and the results suggested that tenuiorin forms both hydrogen bonds with lysine and glutamine side chains and forms several hydrophobic interactions with valine and lysine from ³⁰⁶VQIVYK³¹¹ motif.     

Permutation Entropy-Based Interpretability of Convolutional Neural Network Models for Interictal EEG Discrimination of Subjects with Epileptic Seizures vs. Psychogenic Non-Epileptic Seizures

The differential diagnosis of epileptic seizures (ES) and psychogenic non-epileptic seizures (PNES) may be difficult, due to the lack of distinctive clinical features. The interictal electroencephalographic (EEG) signal may also be normal in patients with ES. Innovative diagnostic tools that exploit non-linear EEG analysis and deep learning (DL) could provide important support to physicians for clinical diagnosis. In this work, 18 patients with new-onset ES (12 males, 6 females) and 18 patients with video-recorded PNES (2 males, 16 females) with normal interictal EEG at visual inspection were enrolled. None of them was taking psychotropic drugs. A convolutional neural network (CNN) scheme using DL classification was designed to classify the two categories of subjects (ES vs. PNES). The proposed architecture performs an EEG time-frequency transformation and a classification step with a CNN. The CNN was able to classify the EEG recordings of subjects with ES vs. subjects with PNES with 94.4% accuracy. CNN provided high performance in the assigned binary classification when compared to standard learning algorithms (multi-layer perceptron, support vector machine, linear discriminant analysis and quadratic discriminant analysis). In order to interpret how the CNN achieved this performance, information theoretical analysis was carried out. Specifically, the permutation entropy (PE) of the feature maps was evaluated and compared in the two classes. The achieved results, although preliminary, encourage the use of these innovative techniques to support neurologists in early diagnoses.     

Second Order Perturbations of a Schwarzschild Black Hole: Inclusion of Odd Parity Perturbations

We consider perturbations of a Schwarzschild black hole that can be of both even and odd parity, keeping terms up to second order in perturbation theory, for the l = 2 axisymmetric case. We develop explicit formulae for the evolution equations and radiated energies and waveforms using the Regge–Wheeler–Zerilli approach. This formulation is useful, for instance, for the treatment in the "close limit approximation" of the collision of counterrotating black holes.     

Homogenization of magneto-electro-elastic multilaminated materials

In this work, based on the periodic unfolding homogenizationtechnique, the limiting equations modelling the behaviour ofthree-dimensional magneto-electro-elastic periodic structuresare rigorously established. The local problems and the correspondinghomogenized coefficients of the elastic, dielectric, magneticpermittivity, piezoelectric, piezomagnetic and magneto-electric(ME) tensors are explicitly described. The homogenization modelis exemplified for laminated composites and a unified generalformula for all effective properties of periodic multilaminatedmagneto-electro-elastic composites is obtained. This formulais applied to investigate the global behaviour for the importantcase of transversely isotropic constituents and any finite numberof layers in each periodic cell. Examples that provide theoreticalevidence of the presence of both a product property and theME effect are given.