Synthesis, Characterization, and Energetic Properties of Nitroso Compounds

2011 ◽  
Vol 638 (2) ◽  
pp. 336-344
Author(s):  
Carles Miró Sabaté ◽  
Henri Delalu
Keyword(s):  
Nitroso Compounds ◽  
Energetic Properties

QSAR modeling for predicting carcinogenic potency of nitroso-compounds using 0D-2D molecular descriptors

2007 ◽  
Author(s):  
Maykel González ◽  
Aliuska Helguera ◽  
M. Natália Cordeiro ◽  
Miguel Cabrera Pérez ◽  
Reinaldo Ruiz ◽  
...  
Keyword(s):  
Molecular Descriptors ◽  
Nitroso Compounds ◽  
Qsar Modeling ◽  
Carcinogenic Potency

Optimization of a New Reactive Force Field for Silver - Based Materials

2020 ◽  
Author(s):  
Clément Dulong ◽  
Bruno Madebène ◽  
Susanna Monti ◽  
Johannes Richardi
Keyword(s):  
Force Field ◽  
Self Assembled Monolayers ◽  
The Novel ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Energetic Properties ◽  
Extended Training ◽  
Geometrical Features ◽  
Assembled Monolayers ◽  
Gold Thiolate

<div><div><div><p>A new reactive force field based on the ReaxFF formalism is effectively parametrized against an extended training set of quantum chemistry data (containing more than 120 different structures) to describe accurately silver- and silver-thiolate systems. The results obtained with this novel representation demonstrate that the novel ReaxFF paradigm is a powerful methodology to reproduce more appropriately average geometric and energetic properties of metal clusters and slabs when compared to the earlier ReaxFF parametrizations dealing with silver and gold. ReaxFF cannot describe adequately specific geometrical features such as the observed shorter distances between the under-coordinated atoms at the cluster edges. Geometric and energetic properties of thiolates adsorbed on a silver Ag20 pyramid are correctly represented by the new ReaxFF and compared with results for gold. The simulation of self-assembled monolayers of thiolates on a silver (111) surface does not indicate the formation of staples in contrast to the results for gold-thiolate systems.</p></div></div></div>

scholarly journals N-Nitroso Compounds and Mutagens in Chinese Fermented (Sour) Corn Pancakes

2002 ◽  
Vol 85 (5) ◽  
pp. 1052-1056 ◽  
Author(s):  
Frank D Groves ◽  
Haleem Issaq ◽  
Stephen Fox ◽  
Alan M Jeffrey ◽  
John Whysner ◽  
...  
Keyword(s):  
Stomach Cancer ◽  
Ames Test ◽  
Energy Analysis ◽  
Case Control Study ◽  
Mutagenic Activity ◽  
Nitroso Compounds ◽  
Positive Trend ◽  
Mutagenic Response ◽  
Control Study ◽  
Volatile Nitrosamines

Abstract Stomach cancer rates in rural Linqu County, Shandong Province, China, are exceptionally high. A previous case-control study revealed that the risk of stomach cancer was 30%higher among those who consumed sour (fermented) corn pancakes at least daily. A previous study of the sour pancakes reported volatile nitrosamines in most specimens, and almost half reportedly showed mutagenic activity. Few households currently consume sour pancakes, and the duration of fermentation has been shortened. We tested specimens of pancake batter and sour pancakes from Linqu County for mutagenic activity using the Ames test; for N-nitroso compounds (NOC) we used the Nitrolite–thermal energy analysis (TEA) method. Results of the Ames test were inconclusive: only 1 out of 15 cooked pancakes showed a positive mutagenic response, and all 15 batter specimens were negative; however, several batter specimens showed a weakly positive trend of mutagenicity with extract concentration. Our assay for total nitroso compounds was weakly positive in only 1 out of 15 specimens of sour pancake batter. That specimen was also tested by gas chromatography–TEA for nitrosaminoacids and volatile nitrosamines, but none were detected. It seems unlikely that the Chinese sour pancakes are significantly contaminated by NOC or other mutagens.

Progress towards the characterisation of faecal N-nitroso compounds

2011 ◽  
Vol 3 (3) ◽  
pp. 544 ◽  
Author(s):  
Don B. Clarke ◽  
James R. Startin ◽  
Sarah K. Hasnip ◽  
Colin Crews ◽  
Antony S. Lloyd ◽  
...  
Keyword(s):  
Nitroso Compounds

Amended Safety Assessment of Fatty Acyl Sarcosines and Sarcosinate Salts as Used in Cosmetics

2021 ◽  
pp. 109158182110238
Author(s):  
Monice M. Fiume ◽  
Wilma F. Bergfeld ◽  
Donald V. Belsito ◽  
Ronald A. Hill ◽  
Curtis D. Klaassen ◽  
...  
Keyword(s):  
Safety Assessment ◽  
Expert Panel ◽  
Fatty Acyl ◽  
Nitroso Compounds ◽  
Acyl Residue ◽  
Cosmetic Products ◽  
Panel Report ◽  
Fatty Acyl Residue

The Expert Panel for Cosmetic Ingredient Safety (Panel) assessed the safety of 5 acyl sarcosines and 9 sarcosinate salts as used in cosmetics; all of these ingredients are reported to function in cosmetics as hair conditioning agents and most also can function as surfactants—cleansing agents. The ingredients reviewed in this assessment are composed of an amide comprising a fatty acyl residue and sarcosine and are either free acids or simple salts thereof. The Panel relied on relevant new data, including concentration of use, and considered data from the previous Panel report, such as the reaction of sarcosine with oxidizing materials possibly resulting in nitrosation and the formation of N-nitrososarcosine. The Panel concluded that these ingredients are safe as used in cosmetics when formulated to be non-irritating, but these ingredients should not be used in cosmetic products in which N-nitroso compounds may be formed.

scholarly journals Adrenomedullin Is a Diagnostic and Prognostic Biomarker for Acute Intracerebral Hemorrhage

2021 ◽  
Vol 43 (1) ◽  
pp. 324-334
Author(s):  
Francisco J. Julián-Villaverde ◽  
Laura Ochoa-Callejero ◽  
Eva Siles ◽  
Esther Martínez-Lara ◽  
Alfredo Martínez
Keyword(s):  
Hemorrhagic Stroke ◽  
Prognostic Biomarker ◽  
Characteristic Curve ◽  
Area Under The Curve ◽  
Nitroso Compounds ◽  
Healthy Controls ◽  
Stroke Patients ◽  
Important Health ◽  
Acute Intracerebral Hemorrhage ◽  
Changes Over Time

Hemorrhagic stroke remains an important health challenge. Adrenomedullin (AM) is a vasoactive peptide with an important role in cardiovascular diseases, including stroke. Serum AM and nitrate–nitrite and S-nitroso compounds (NOx) levels were measured and compared between healthy volunteers (n = 50) and acute hemorrhagic stroke patients (n = 64). Blood samples were taken at admission (d0), 24 h later (d1), and after 7 days or at the time of hospital discharge (d7). Neurological severity (NIHSS) and functional prognosis (mRankin) were measured as clinical outcomes. AM levels were higher in stroke patients at all times when compared with healthy controls (p < 0.0001). A receiving operating characteristic curve analysis identified that AM levels at admission > 69.0 pg/mL had a great value as a diagnostic biomarker (area under the curve = 0.89, sensitivity = 80.0%, specificity = 100%). Furthermore, patients with a favorable outcome (NIHSS ≤ 3; mRankin ≤ 2) experienced an increase in AM levels from d0 to d1, and a decrease from d1 to d7, whereas patients with unfavorable outcome had no significant changes over time. NOx levels were lower in patients at d0 (p = 0.04) and d1 (p < 0.001) than in healthy controls. In conclusion, AM levels may constitute a new diagnostic and prognostic biomarker for this disease, and identify AM as a positive mediator for hemorrhagic stroke resolution.

Energetic isomers of bridged oxadiazole nitramines: the effect of asymmetric heterocyclics on stability and energetic properties

2021 ◽  
Vol 50 (38) ◽  
pp. 13286-13293
Author(s):  
Sicheng Liao ◽  
Tianlin Liu ◽  
Zhiyu Zhou ◽  
Kangcai Wang ◽  
Siwei Song ◽  
...  
Keyword(s):  
Thermal Properties ◽  
Comparative Study ◽  
Energetic Properties

A series of asymmetric oxadiazole nitramine compounds were designed and synthesized, and a comparative study of detonation, sensitivity, and thermal properties of three oxadiazole nitramine isomers is made.

Dietary N-nitroso compounds intake and bladder cancer risk: A Systematic Review and Meta-Analysis

Nitric Oxide ◽  
2021 ◽  
Author(s):  
Monireh Sadat SeyyedSalehi ◽  
Elham Mohebbi ◽  
Bahareh Sasanfar ◽  
Fatemeh Toorang ◽  
Kazem Zendehdel
Keyword(s):  
Systematic Review ◽  
Bladder Cancer ◽  
Cancer Risk ◽  
Meta Analysis ◽  
Nitroso Compounds ◽  
Bladder Cancer Risk

scholarly journals $$\hbox {Ag}_{m} \hbox {Rh}_n$$ clusters with $$m+n\le 55$$

2021 ◽  
Vol 140 (4) ◽  
Author(s):  
Nicolas Louis ◽  
Stephan Kohaut ◽  
Michael Springborg
Keyword(s):  
Genetic Algorithms ◽  
Structure Optimization ◽  
Structural Similarity ◽  
Similarity Function ◽  
Many Body ◽  
Coordination Numbers ◽  
Energetic Properties ◽  
Ag Clusters ◽  
Body Potential ◽  
Mixed Clusters

AbstractUsing a combination of genetic algorithms for the unbiased structure optimization and a Gupta many-body potential for the calculation of the energetic properties of a given structure, we determine the putative total-energy minima for all $$\hbox {Ag}_{m} \hbox {Rh}_n$$ Ag m Rh n clusters with a total number of atoms $$m+n$$ m + n up to 55. Subsequently, we use various descriptors to analyze the obtained structural and energetic properties. With the help of a similarity function, we show that the pure Ag and Rh clusters are structurally similar for sizes up to around 20 atoms. The same approach gives that the mixed clusters tend to possess a larger structural similarity with the pure Rh clusters than with the pure Ag clusters. However, for clusters with $$m\simeq n\ge 25$$ m ≃ n ≥ 25 , other structures dominate. The effective coordination numbers for the Ag and Rh atoms as well as the radial distributions of those atoms indicate that there is a tendency towards segregation with Rh atoms forming an inner part and the Ag atoms forming a shell. Only few clusters, all with a fairly large total number of atoms, are found to be particularly stable.

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