Search results for "Halogen"
showing 10 items of 434 documents
Extending the halogen-bonded supramolecular synthon concept to 1,3,4-oxadiazole derivatives
2016
A series of five crystal structures of 1:1 halogen-bonded complexes were obtained from 4-[5-(4-alkoxyphenyl)-1,3,4-oxadiazole-2-yl]pyridine and 1,3,5-trifluorotriiodobenzene. Electronic structure calculations show that the N(oxadiazole)⋯I interaction in the new synthon is as strong as the classic N(pyridine)⋯I interaction. Oxygen to sulfur atom subsitution on the oxadiazole ring results in a different supramolecular packing where the N(pyridine)⋯I interaction is favored, which could be rationalized by the changes in the molecular electrostatic potential predicted from the theoretical calculations.
Dietary and Household Sources of Prenatal Exposure to Polybrominated Diphenyl Ethers (PBDEs) in the INMA Birth Cohort (Spain)
2016
This study looked at predictors of exposure to polybrominated diphenyl ethers (PBDEs) with a focus on dietary and household-level factors. Concentrations of BDE-47, -99, -153, and -209 and their sum (∑PBDEs) were measured in cord serum. Spanish women (n = 541) completed two semiquantitative food frequency questionnaires during the first and third trimesters of pregnancy. The daily mean intake (grams) of eggs, dairy products, meat, cereals and pasta, vegetables and pulses, fruits, shellfish and cephalopods, and fish, and the weekly mean intake (servings) of lean, large oily, other oily, and other fish from both questionnaires were averaged. Information on house size, curtains and carpets at …
Targeted delivery of hydrogen for the bioremediation of aquifers contaminated by dissolved chlorinated compounds.
2019
Dihydrogen (H2) gas injection is a promising option to enhance the reductive biodehalogenation of contaminants in groundwater. However, it is challenging to ensure its targeted delivery at the right places in plumes, and for the long times required for bioremediation. In this paper, the ability of surfactant foam to retain H2 in the saturated zone and to enhance its release in the dissolved form was compared to traditional biosparging. H2 gas was injected, either alone, or as foam, in a 2D saturated cell packed with glass beads. This cell was continuously flushed with deoxygenated water to mimic aquifer circulation, and H2 was studied both in terms of gas distribution in the cell and dissol…
Validation of a novel Multi-Gas sensor for volcanic HCl alongside H2S and SO2 at Mt. Etna
2017
Erratum to: Bull Volcanol (2017) 79: 36DOI 10.1007/s00445-017-1114-zDuring the steps of corrections, the publisher inadvertently changed the author affiliations so that they were no longer correct. The correct information is given below. The publisher regrets this mistake.; International audience; Volcanic gas emission measurements inform predictions of hazard and atmospheric impacts. For these measurements, Multi-Gas sensors provide low-cost in situ monitoring of gas composition but to date have lacked the ability to detect halogens. Here, two Multi-Gas instruments characterized passive outgassing emissions from Mt. Etna’s (Italy) three summit craters, Voragine (VOR), North-east Crater (NE…
Chlorine Partitioning Between a Basaltic Melt and H2O-CO2 Fluids at Mount Etna
2009
Partitioning experiments between a basaltic melt from Mt. Etna and a low-density hydrous fluid or vapor containing H(2)O or H(2)O-CO(2) were performed at 1200-1260 degrees C, at pressures between 1 and 200 MPa, either near the nickel-nickel oxide (NNO) buffer or at two log units above it (NNO + 2), and with different chloride concentrations. Most of the experiments were done at chloride-brine-undersaturated conditions, although at the highest Cl concentrations explored brine saturation might have been reached. The average partition coefficients (D(Cl)(fluid/melt)) over the range of Cl concentrations were derived on a weight basis by plotting the calculated concentrations of Cl in the fluid …
Carbamazepine, cadmium chloride and polybrominated diphenyl ether-47, synergistically modulate the expression of antioxidants and cell cycle biomarke…
2019
Abstract A wide range of contaminants, industrial by-products, plastics, and pharmaceutics belonging to various categories, have been found in sea water. Although these compounds are detected at concentrations that might be considered as sub-lethal, under certain conditions they could act synergistically producing unexpected effects in term of toxicity or perturbation of biochemical markers leading to standard pathway. In this study, the Sparus aurata fibroblast cell line SAF-1, was exposed to increasing concentrations of carbamazepine (CBZ), polybrominated diphenyl ether 47 (BDE-47) and cadmium chloride (CdCl2) until 72 h, to evaluate the cytotoxicity and the expression of genes related to…
BDE-47 exposure modulates cellular responses, oxidative stress and biotransformation related-genes in Mytilus galloprovincialis.
2020
Abstract Polybrominated diphenyl ethers (PBDEs) are flame retardants, characterized by elevated stability in the marine environment, where are accumulated by organisms, inducing a wide panel of negative effects. In this study, some biochemical patterns related to toxicity, biotransformation and oxidative stress, were studied in the marine model system, Mytilus galloprovincialis, exposed to BDE-47. Mussels were fed with microalgae, previously treated with increasing concentrations of PBDEs (maximum dose 100 ng L-1 of BDE-47 per day). After 15 days of treatment, mussels were fed with the same diet without BDE-47, for additional 15 days. Gills and digestive glands were analyzed at T 0, at 15 a…
Protein-bound tyrosine oxidation, nitration and chlorination by-products assessed by ultraperformance liquid chromatography coupled to tandem mass sp…
2015
Abstract Background Free radicals cause alterations in cellular protein structure and function. Oxidized, nitrated, and chlorinated modifications of aromatic amino acids including phenylalanine and tyrosine are reliable biomarkers of oxidative stress and inflammation in clinical conditions. Objective To develop, validate and apply a rapid method for the quantification of known hallmarks of tyrosine oxidation, nitration and chlorination in plasma and tissue proteins providing a snapshot of the oxidative stress and inflammatory status of the organism and of target organs respectively. Material and Methods The extraction and clean up procedure entailed protein precipitation, followed by protei…
Immunity and inflammatory responses in gilthead sea bream (Sparus aurata L.) exposed to sub-lethal mixture of carbamazepine, cadmium chloride and pol…
2020
Chemical contaminants such as industrial and urban by-products, pharmaceuticals, drugs metabolites and, plastics, are continuously found in the oceans, affecting its quality and organism's welfare. Although these compounds are found at concentrations ranged ng L−1, there is an increasing concern about the potential adverse effects of the interactions among those substances present, simultaneously, in a mixture. In the present study, specimens of sea bream (Sparus aurata) were exposed, by food, to rising concentrations of a mixture of carbamazepine, polybrominated diphenyl ether-47 and cadmium chloride, for 15 days and then, maintained, with the same control diet, without contaminants, for o…
Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors.
2017
Improving the binding affinity of a chemical series by systematically probing one of its exit vectors is a medicinal chemistry activity that can benefit from molecular modeling input. Herein, we compare the effectiveness of four approaches in prioritizing building blocks with better potency: selection by a medicinal chemist, manual modeling, docking followed by manual filtering, and free energy calculations (FEP). Our study focused on identifying novel substituents for the apolar S2 pocket of cathepsin L and was conducted entirely in a prospective manner with synthesis and activity determination of 36 novel compounds. We found that FEP selected compounds with improved affinity for 8 out of …