Tag: 100-200

Formula: C11H16O《Prediction of aquatic toxicity of benzene derivatives using molecular descriptor from atomic weighted vectors》 was published in 2017. The authors were Martinez-Lopez, Yoan;Barigye, Stephen J.;Martinez-Santiago, Oscar;Marrero-Ponce, Yovani;Green, James;Castillo-Garit, Juan A., and the article was included in《Environmental Toxicology and Pharmacology》. The author mentioned the following in the article:

Several descriptors from atom weighted vectors are used in the prediction of aquatic toxicity of set of organic compounds of 392 benzene derivatives to the protozoo ciliate Tetrahymena pyriformis (log(IGC50)^-1). These descriptors are calculated using the MD-LOVIs software and various Aggregation Operators are examined with the aim comparing their performances in predicting aquatic toxicity. Variability anal. is used to quantify the information content of these mol. descriptors by an information theory-based algorithm. Multiple Linear Regression with Genetic Algorithms is used to obtain models of the structure-toxicity relationships; the best model shows values of Q² = 0.830 and R² = 0.837 using six variables. The authors’ models compare favorably with other previously published models that use the same data set. The obtained results suggest that these descriptors provide an effective alternative for determining aquatic toxicity of benzene derivatives To complete the study, the researchers used 4-tert-Amylphenol (cas: 80-46-6) .

4-tert-acylphenol (cas:80-46-6) contains hydroxyl group. Alcohols are among the most common organic compounds. They are used as sweeteners and in making perfumes, are valuable intermediates in the synthesis of other compounds, and are among the most abundantly produced organic chemicals in industry. Formula: C11H16O

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Zanella, Delphine;Henket, Monique;Schleich, Florence;Dejong, Thibaut;Louis, Renaud;Focant, Jean-Francois;Stefanuto, Pierre-Hugues published 《Comparison of the effect of chemically and biologically induced inflammation on the volatile metabolite production of lung epithelial cells by GCxGC-TOFMS》 in 2020. The article was appeared in 《Analyst (Cambridge, United Kingdom)》. They have made some progress in their research.Quality Control of 2,5-Dimethyl-2,5-hexanediol The article mentions the following:

Exhaled breath anal. has a high potential for early non-invasive diagnosis of lung inflammatory diseases, such as asthma. The characterization and understanding of the inflammatory metabolic pathways involved into volatile organic compounds (VOCs) production could bring exhaled breath anal. into clin. practice and thus open new therapeutic routes for inflammatory diseases. Lung inflammation was simulated in vitro using A549 epithelial cells. The authors compared the VOC production from A549 epithelial cells after a chem. induced oxidative stress in vitro, exposing the cells to H₂O₂, and a biol. stress, exposing the cells to an inflammatory pool of sputum supernatants. Special attention was devoted to define proper neg. and pos. controls (8 different types) for the authors’ in vitro models, including healthy sputum coculture. Sputum from 25 asthmatic and 8 healthy patients were collected to create each pool of supernatants. Each sample type was analyzed in 4 replicates using solid-phase microextraction (SPME) comprehensive two-dimensional gas chromatog. hyphenated to time-of-flight mass spectrometry (GCxGC-TOFMS). This approach offers high resolving power for complex VOC mixtures According to the type of inflammation induced, significantly different VOCs were produced by the epithelial cells compared to all controls. For both chem. and biol. challenges, an increase of carbonyl compounds (54%) and hydrocarbons (31%) was observed Only the biol. inflammation model showed a significant cell proliferation together with an increased VOC production linked to asthma airway inflammation. This study presents a complete GCxGC-TOFMS workflow for in vitro VOC anal., and its potential to characterize complex lung inflammatory mechanisms. The experimental procedure involved many compounds, such as 2,5-Dimethyl-2,5-hexanediol (cas: 110-03-2) .

2,5-Dimethyl-2,5-hexanediol(cas:110-03-2) was used in the synthesis of six- and seven-membered heterocyclic boron compounds containing intramolecular N-B bond.Quality Control of 2,5-Dimethyl-2,5-hexanediol

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Application In Synthesis of 3,7-Dimethyloctan-3-olIn 2020, Gao, Yongyuan;Wu, Zhengguang;Yu, Lei;Wang, Yi;Pan, Yi published 《Alkyl Carbazates for Electrochemical Deoxygenative Functionalization of Heteroarenes》. 《Angewandte Chemie, International Edition》published the findings. The article contains the following contents:

The C-O bond cleavage for activation of alcs. is synthetically useful and practically challenging. This work describes carbazate as a new type of electrochem. activated alkylating agent derived from ubiquitous alcs. for direct functionalization of heteroarenes under mild electrolytic conditions. The simple undivided cell at low oxidative potentials with carbon/platinum electrode set-ups offers excellent substrate tolerance, affording a variety of primary, secondary and tertiary alkyl-decorated heterocycles in good chem. yields. Furthermore, the mechanism for this electrochem. deoxyalkylation reaction was studied.3,7-Dimethyloctan-3-ol (cas: 78-69-3) were involved in the experimental procedure.

3,7-Dimethyloctan-3-ol(cas:78-69-3) is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7.Application In Synthesis of 3,7-Dimethyloctan-3-ol Metabolite observed in cancer metabolism. It has a role as a human metabolite.

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Cuzuel, Vincent;Portas, Eglantine;Cognon, Guillaume;Rivals, Isabelle;Heulard, Francois;Thiebaut, Didier;Vial, Jerome published 《Sampling method development and optimization in view of human hand odor analysis by thermal desorption coupled with gas chromatography and mass spectrometry》. The research results were published in《Analytical and Bioanalytical Chemistry》 in 2017.SDS of cas: 78-69-3 The article conveys some information:

Forensic profiling of human odor is challenging and would be useful to support information provided by dogs in courts of justice. Analyses of volatile compounds constitutive of human odor are commonly performed with gas chromatog. coupled with mass spectrometry. All developed methods and sampling prototypes have to be easy to use in the field by crime scene investigators. This paper will focus on techniques for human hand odor sampling prior to anal. by a thermodesorption device coupled with gas chromatog. and mass spectrometry. Thermodesorption and gas chromatog. were developed using a sorbent phase spiked with a mixture of 80 compounds representative of human hand odor. Then, the crucial sampling step was performed indirectly with a homemade device based on air suction and trapping on a sorbent. This indirect sampling device was evaluated with the same synthetic mixture for optimization. An innovative polymer sorbent called Sorb-Star was compared to classic Tenax TA packed tubes. Sorb-Star provided similar recovery to Tenax TA packed tubes and a smaller pooled coefficient of variation (6 vs. 13%). Thus, it appeared to be fully suited to the indirect sampling of human hand odor. The developed methods were successfully applied to real samples, the ultimate aim being the comparison of a suspect’s sample to a sample collected from a crime scene. The experimental procedure involved many compounds, such as 3,7-Dimethyloctan-3-ol (cas: 78-69-3) .

3,7-Dimethyloctan-3-ol(cas:78-69-3) is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7.SDS of cas: 78-69-3 Metabolite observed in cancer metabolism. It has a role as a human metabolite.

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Sheng, Zhaojun;Jian, Rongchao;Xie, Fangying;Chen, Bin;Zhang, Kun;Li, Dongli;Chen, Wenhua;Huang, Chiguang;Zhang, Yan;Hu, Litao;Zhao, Denggao;Zheng, Xi;Wu, Panpan;Hong, Weiqian David published 《Screening of larvicidal activity of 53 essential oils and their synergistic effect for the improvement of deltamethrin efficacy against Aedes albopictus》. The research results were published in《Industrial Crops and Products》 in 2020.Synthetic Route of C10H22O The article conveys some information:

Although the extensive use of synthetic insecticides to control mosquito vectors have gained significant success, meanwhile resulted in various problems, such as increase in insecticide-resistant mosquitoes, environmental pollution, and health threat to human beings. Hence, there is an urgent need for alternative insecticides and effective synergists to combine with existing insecticides, which are safe to public health and environment. In this work, the larvicidal activity of 53 com. essential oils (EOs) and their synergistic effect with deltamethrin against Aedes albopictus adults were screened, then the main constituents of active EOs were analyzed by GC-MS. The most potent EOs against the larvae are from Foeniculum vulgare (fennel), Thymus vulgaris (thyme), Citrus medica (lime), and Camellia sinensis (green tea) with LC₅₀ values of 27.5, 31.6, 51.3, 53.5 ppm, resp. The most efficient EOs enhancing the efficacy of deltamethrin are C. sinensis (green tea), the co-toxic factor is 316.67, which is more than the pos. control PBO (co-toxic factor = 283.35). It suggests that there is significant potential of natural EOs in the application of mosquito control as larvicides or synergists for enhancing efficacy of current adulticides. To complete the study, the researchers used 3,7-Dimethyloctan-3-ol (cas: 78-69-3) .

3,7-Dimethyloctan-3-ol(cas:78-69-3) is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7.Synthetic Route of C10H22O Metabolite observed in cancer metabolism. It has a role as a human metabolite.

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Goeminne, Pieter C.;Vandendriessche, Thomas;Van Eldere, Johan;Nicolai, Bart M.;Hertog, Maarten L. A. T. M.;Dupont, Lieven J. published 《Detection of Pseudomonas aeruginosa in sputum headspace through volatile organic compound analysis》 in 2012. The article was appeared in 《Respiratory Research》. They have made some progress in their research.SDS of cas: 110-03-2 The article mentions the following:

Introduction: Chronic pulmonary infection is the hallmark of Cystic Fibrosis lung disease. Searching for faster and easier screening may lead to faster diagnosis and treatment of Pseudomonas aeruginosa (P. aeruginosa). Our aim was to analyze and build a model to predict the presence of P. aeruginosa in sputa. Methods: Sputa from 28 bronchiectatic patients were used for bacterial culturing and anal. of volatile compounds by gas chromatog.-mass spectrometry. Data anal. and model building were done by Partial Least Squares Regression Discriminant anal. (PLS-DA). Two anal. were performed: one comparing P. aeruginosa pos. with neg. cultures at study visit (PA model) and one comparing chronic colonization according to the Leeds criteria with P. aeruginosa neg. patients (PACC model). Results: The PA model prediction of P. aeruginosa presence was rather poor, with a high number of false positives and false negatives. On the other hand, the PACC model was stable and explained chronic P. aeruginosa presence for 95% with 4 PLS-DA factors, with a sensitivity of 100%, a pos. predictive value of 86% and a neg. predictive value of 100%. Conclusion: Our study shows the potential for building a prediction model for the presence of chronic P. aeruginosa based on volatiles from sputum. The experimental procedure involved many compounds, such as 2,5-Dimethyl-2,5-hexanediol (cas: 110-03-2) .

2,5-Dimethyl-2,5-hexanediol(cas:110-03-2) was used in the synthesis of six- and seven-membered heterocyclic boron compounds containing intramolecular N-B bond.SDS of cas: 110-03-2

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Voitekhovich, Sergei V.;Lyakhov, Alexander S.;Ivashkevich, Ludmila S.;Schmorl, Sara;Kersting, Berthold;Ivashkevich, Oleg A. published 《The First Characterized Coordination Compounds of Macrocyclic Ligands Including Incorporated Tetrazole Rings》 in 2017. The article was appeared in 《Crystal Growth & Design》. They have made some progress in their research.Recommanded Product: 2,5-Dimethyl-2,5-hexanediol The article mentions the following:

The macrocyclic binuclear tetrazole, 2,2,5,5-tetramethyl-12-oxa-1,6,7,8,16,17,18,19-octaazatricyclo[13.2.1.16,9]nonadeca-7,9(19),15(18),16-tetraene (L), reacts with copper(II) chloride or copper(II) tetrafluoroborate hexahydrate to give [Cu₃Cl₆L₂] (1) or [CuL₂(H₂O)₂](BF₄)₂(H₂O) (2), resp. According to single crystal x-ray anal., both complexes are coordination polymers. In the crystal structure of complex 1, there are neutral linear bibridged trinuclear units Cu₃Cl₆, in which the Cu atoms are linked together by double Cl bridges. Neighboring Cu₃Cl₆ units are bonded to each other by two bridging macrocyclic ligands L due to coordination bonds Cu-N between terminal Cu atoms of Cu₃Cl₆ units and the tetrazole ring N atoms of ligands L to form polymeric chains. In complex 2, the Cu atom is bonded to three ligands L via the tetrazole ring N atoms, and to two H₂O mols., with formation of a square-pyramidal coordination of the metal. In this complex, one of two independent ligands L shows monodentate coordination, whereas another ligand plays the role of a bridge between two neighboring Cu atoms being responsible for formation of polymeric cationic chains [CuL₂(H₂O)₂]_n²ⁿ⁺. A complex system of H bonds connects the chains and the anions BF₄^– into a three-dimensional network. The temperature-dependent magnetic susceptibility measurements of complex 1 revealed that the Cu(II) ions were ferromagnetically coupled showing a coupling constant J of 50 cm^-1. To complete the study, the researchers used 2,5-Dimethyl-2,5-hexanediol (cas: 110-03-2) .

2,5-Dimethyl-2,5-hexanediol(cas:110-03-2) on heteropoly acid catalyzed dehydration yields cyclic ethers via stereospecific intramolecular SN2 mechanism. It reacts with nitriles in concentrated sulfuric acid to yield Δ1-pyrrolines.Recommanded Product: 2,5-Dimethyl-2,5-hexanediol

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Bogacki, Jan;Marcinowski, Piotr;Bury, Dominika;Krupa, Monika;Sciezynska, Dominika;Prabhu, Prasanth published 《Magnetite, hematite and zero-valent iron as co-catalysts in advanced oxidation processes application for cosmetic wastewater treatment》. The research results were published in《Catalysts》 in 2021.Quality Control of 3,7-Dimethyloctan-3-ol The article conveys some information:

There is a need for more effective methods of industrial wastewater treatment. Cosmetic wastewater was collected and subjected to H₂O₂/Fe₃O₄/Fe₂O₃/Fe⁰ and UV/H₂O₂/Fe₃O₄/Fe₂O₃/Fe⁰ process treatment. Total organic carbon (TOC) was decreased from an initial 306.3 to 134.1 mg/L, 56.2% TOC removal, after 120 min of treatment for 1:1 H₂O₂/COD mass ratio and 500/500/1000 mg/L Fe₃O₄/Fe₂O₃/Fe⁰ catalyst doses. The application chromatog. anal. allowed for the detection and identification of pollutants present in the wastewater. Identified pollutants were removed during the treatment processes. Processes carried out at a pH greater than 3.0 were ineffective. The UV process was more effective than the lightless process. The applied processes are effective methods for wastewater treatment. Chromatog. results confirmed the effectiveness of the treatment method. The kinetics of the process were described by the modified second-order model. On the basis of ANOVA results, the hypothesis regarding the accuracy and reproducibility of the research was confirmed. To complete the study, the researchers used 3,7-Dimethyloctan-3-ol (cas: 78-69-3) .

3,7-Dimethyloctan-3-ol(cas:78-69-3) is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7.Quality Control of 3,7-Dimethyloctan-3-ol Metabolite observed in cancer metabolism. It has a role as a human metabolite.

Reference:
Alcohol – Wikipedia,
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LaBrecque, G. C.;Gouck, H. K. published 《Compounds affecting fertility in adult houseflies》. The research results were published in《Journal of Economic Entomology》 in 1963.Computed Properties of C8H12ClNO2 The article conveys some information:

Of 1100 compounds that were tested, 20 caused sterility in adult Musca domestica when given in the food. P,P-Bis(1-aziridinyl)-N-(p-methoxyphenyl)phosphinic amide, 5-fluoroorotic acid, and 1,4-piperazinediylbis[bis(1-aziridinyl)phosphinic oxide] induced sterility without apparent toxic effect over the broadest range of concentrations, from 5% to 0.1% or 0.25%. The experimental procedure involved many compounds, such as 5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride (cas: 148-51-6) .

5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride(cas:148-51-6 Computed Properties of C8H12ClNO2) is a strong antagonist of vitamin B6. Deoxypyridoxine hydrochloride has been used as an analytical reference standard for the quantification of the analyte in food samples using high performance liquid chromatography.

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《Certain High Production Volume Chemicals; Test Rule and Significant New Use Rule; Fourth Group of Chemicals》 was published in 2011. The article was appeared in 《Federal Register》. The authors have made some progress in their research.

EPA is proposing to issue a test rule under Toxic Substances Control Act (TSCA) section 4(a)(1)(B) to require manufacturers and processors of 23 high production volume (HPV) chem. substances to develop screening-level health, environmental, and fate data based on the potential for substantial exposures of workers and consumers to these chems. EPA is also proposing to issue simultaneously a significant new use rule (SNUR) for another 22 HPV chem. substances under tSCA section 5(a)(2). The SNUR would require persons to file a significant new use notice (SNUN) with EPA prior to manufacturing, importing, or processing any of these chem. substances for use in a consumer product or for any use, or combination of uses, that is reasonably likely to exposure 1,000 or more workers at a single corporate entity. The required notification would provide EPA with the opportunity to evaluate the intended use and, if necessary, to prohibit or limit that activity before it occurs. EPA is also soliciting comment on a number of issues with regard to both the test rule and the SNUR. The experimental procedure involved many compounds, such as 2,5-Dimethyl-2,5-hexanediol (cas: 110-03-2) .

2,5-Dimethyl-2,5-hexanediol(cas:110-03-2) on heteropoly acid catalyzed dehydration yields cyclic ethers via stereospecific intramolecular SN2 mechanism. It reacts with nitriles in concentrated sulfuric acid to yield Δ1-pyrrolines.Safety of 2,5-Dimethyl-2,5-hexanediol

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