Month: September 2022

Watanabe, Michiko;Sasaki, Takamitsu;Takeshita, Jun-ichi;Kushida, Madoka;Shimizu, Yuki;Oki, Hitomi;Kitsunai, Yoko;Nakayama, Haruka;Saruhashi, Hitomi;Ogura, Rui;Shizu, Ryota;Hosaka, Takuomi;Yoshinari, Kouichi published 《Application of cytochrome P450 reactivity on the characterization of chemical compounds and its association with repeated-dose toxicity》. The research results were published in《Toxicology and Applied Pharmacology》 in 2020.Product Details of 599-64-4 The article conveys some information:

Repeated-dose toxicity (RDT) studies are one of the critical studies to assess chem. safety. There have been some studies attempting to predict RDT endpoints based on chem. substructures, but it remains very difficult to establish such a method, and a more detailed characterization of chem. compounds seems necessary. Cytochrome P450s (P450s) comprise multiple forms with different substrate specificities and play important roles in both the detoxification and metabolic activation of xenobiotics. In this study, we investigated possible use of P 450 reactivity of chem. compounds to classify the compounds A total of 148 compounds with available rat RDT test data were used as test compounds and subjected to inhibition assays against 18 human and rat P450s. Among the tested compounds, 82 compounds inhibited at least one P 450 form. Hierarchical clustering analyses using the P 450 inhibitory profiles divided the 82 compounds into nine groups, some of which showed characteristic chem. and biol. properties. Principal component analyses of the P 450 inhibition data in combination with the calculated chem. descriptors demonstrated that P 450 inhibition data were plotted differently than most chem. descriptors in the loading plots. Finally, association analyses between P 450 inhibition and RDT endpoints showed that some endpoints related to the liver, kidney and hematol. were significantly associated with the inhibition of some P450s. Our present results suggest that the P 450 reactivity profiles can be used as novel descriptors for characterizing chem. compounds for the investigation of the toxicity mechanism and/or the establishment of a toxicity prediction model. And 4-(2-Phenylpropan-2-yl)phenol (cas: 599-64-4) was used in the research process.

4-(2-Phenylpropan-2-yl)phenol(cas:599-64-4) is a natural product found in Panax ginseng.Product Details of 599-64-4 4-(2-Phenylpropan-2-yl)phenol is a useful reagent for preparing and characterizing aromatic polyphosphonates as high refractive index polymers.

Reference:
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Guo, Lei;Song, Fan;Zhu, Shengqing;Li, Huan;Chu, Lingling published 《syn-Selective alkylarylation of terminal alkynes via the combination of photoredox and nickel catalysis》. The research results were published in《Nature Communications》 in 2018.Safety of 3,7-Dimethyloctan-3-ol The article conveys some information:

An intermol., regio- and syn-stereoselective alkylarylation of terminal alkynes with tertiary alkyl oxalates via photoredox-Ni dual catalysis was described. This catalytic protocol, synergistically combining Ir/Ni-catalyzed alkyne difunctionalization with photoinduced alkene isomerization, afforded trisubstituted alkenes, e.g., I with excellent efficiency and syn-stereoselectivity. The mild conditions tolerated many functional groups, allowing for a broad scope with respect to terminal alkynes, aryl bromides, and alkyl oxalates. 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.Safety of 3,7-Dimethyloctan-3-ol Metabolite observed in cancer metabolism. It has a role as a human metabolite.

Reference:
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Song, Kai;Ren, Xu;Zhang, Qiaoyun;Xu, Linghan;Liu, Dan published 《Electrochemical treatment for leachate membrane retentate: Performance comparison of electrochemical oxidation and electro-coagulation technology》. The research results were published in《Chemosphere》 in 2022.HPLC of Formula: 119-47-1 The article conveys some information:

With the widespread use of membrane in advanced treatment of leachate, China produces a large amount of leachate membrane retentate (LMR) (23.4 million tons) annually, which is usually treated by incineration or recirculation in engineering, but these technologies have many drawbacks. LMR is suitable for electrochem. treatment due to its high elec. conductivity This study compared the performances of electrochem. oxidation (EO) and electro-coagulation (EC) technol. on LMR treatment under different exptl. conditions, including anode material, c.d., initial pH and reaction time. We found that EO optimal conditions achieved 70.1%, 83.1%, 78.7%, 98.7%, and 69.7% removal of total organic carbon (TOC), UV absorption (at 254 nm), chromaticity, ammonia nitrogen (NH₃-N), and total nitrogen (TN), resp. Compared with EO, EC exhibited a similar removal ability for organics and better removals of chroma, but much less performance for removing nitrogen pollutants in the same reaction time, i.e., removals of NH₃-N and TN were only 31.5% and 36.2%, resp. Meanwhile, EC showed much higher instantaneous current efficiency of COD than EO under its optimal reaction time (120 min). In addition, the UV-Vis spectra and 3D fluorescence spectra indicated that EO exhibited relatively outstanding performance in decomposing dissolved organic matter (DOM) with rather complicated structures than EC. Also, the flow field-flow fractionation technique demonstrated that EO preferentially destroy humic-like, large mol. weight DOM, and converting them to smaller mols., which resulted in more volatile organic compounds in EO samples than EC samples. While EC had little selectivity in the removal of organics, except humic-like DOM with relative small mol. These findings can provide a theor. basis for the electrochem. treatment of LMR. And 2,2-Methylenebis(6-tert-butyl-p-cresol) (cas: 119-47-1) was used in the research process.

HPLC of Formula: 119-47-12,2′-Methylenebis(4-methyl-6-tert-butylphenol)(CAS: 119-47-1) is a natural product found in Streptomyces and Aspergillus fumigatus .

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Related Products of 119-47-1In 2022, Liyanage, D. S.;Omeka, W. K. M.;Sandamalika, W. M. Gayashani;Udayantha, H. M. V.;Jeong, Taehyug;Lee, Sukkyoung;Lee, Jehee published 《PDI family thioredoxin from disk abalone (Haliotis discus discus): Responses to stimulants (PAMPs, bacteria, and viral) and functional characterization》. 《Fish & Shellfish Immunology》published the findings. The article contains the following contents:

Thioredoxin, a highly conserved class of proteins involved in redox signaling, is found in a range of organisms from bacteria to higher-level eukaryotes. Thioredoxin acts as an active regulatory enzyme to eliminate excessive reactive oxygen species, thereby preventing cellular damage. In this study, the cDNA sequence of thioredoxin domain-containing 5 (AbTXNDC5) from the disk abalone transcriptomic database was characterized. An in silico anal. of AbTXNDC5 was performed, and its spatial and temporal expression patterns in hemocytes and gills in response to bacteria (Vibrio parahaemolyticus, Listeria monocytogenes), viral hemorrhagic septicemia virus, and pathogen-associated mol. pattern mols. were observed Furthermore, AbTXNDC5 expression was examined in different developmental stages. Functional assays to explore insulin disulfide reduction, anti-apoptotic activity, and protection against hypoxic cell death of AbTXNDC5 were conducted through recombinant proteins or overexpression in cells. AbTXNDC5 contains a 1179-bp open reading frame coding for 392 amino acids. Conserved thiol-disulfide cysteine residues within two Cys-X-X-Cys motifs were found in AbTXNDC5. Quant. real-time polymerase chain reaction indicated that healthy digestive tract and hemocyte tissues expressed high levels of AbTXNDC5 mRNA, which may protect the host from invading pathogens. Immune-challenged abalone hemocytes and gills exhibited upregulated expression of AbTXNDC5 at different time points. rAbTXNDC5 also exhibited a functional insulin disulfide reductase activity. AbTXNDC5 conferred protection to cultured cells from apoptosis and hypoxia-induced stress, compared to the pcDNA3.1(+) transfected control cells. Therefore, AbTXNDC5 can be considered an important gene in abalones in relation to the primary immune system and regulation of redox homeostasis and confers protection from stress. To complete the study, the researchers used 2,2-Methylenebis(6-tert-butyl-p-cresol) (cas: 119-47-1) .

Related Products of 119-47-12,2′-Methylenebis(4-methyl-6-tert-butylphenol)(CAS: 119-47-1) is a natural product found in Streptomyces and Aspergillus fumigatus .

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Synthetic Route of C16H34O《Chemical characterization in hydraulic fracturing flowback and produced water (HF-FPW) of shale gas in Sichuan of China》 was published in 2020. The authors were Wang, Bing;Xiong, Mingyang;Wang, Peijie;Shi, Bin, and the article was included in《Environmental Science and Pollution Research》. The author mentioned the following in the article:

Abstract: Large amounts of fracturing flowback and wastewater with complex compositions are produced during hydraulic fracturing. Characterization of hydraulic fracturing flowback and produced water (HF-FPW) is an important initial step in efforts to determine a suitable treatment method for this type of wastewater. In the present study, fracturing flowback and produced water samples were obtained from well CN-F and well CN-E in the prophase and anaphase stages of the Changning shale gas mining area. Chem. characterization of inorganic and organic substances was then conducted. Metal contents were determined by inductively coupled plasma optical emission spectroscopy (ICP-OES), and all inorganic anions involved were determined by ion chromatog. The organic pollutant components were analyzed in detail by combining Fourier transform IR spectrometer (FTIR) and gas chromatog.-mass spectrometer (GC-MS). Results showed that samples contained salt (TDS = 30,000-50,000 mg/L), metals (e.g., 650 ± 50 mg/L calcium), and total organic carbon (TOC = 32-178 mg/L). The organic substances detected in all samples could be divided into six categories, alkanes, aromatics, halogenated hydrocarbons, alcs., esters, and ketones. C6-C21 straight-chain alkanes and C7-C13 naphthenes had the highest amount of organic matter, reaching more than 48%. The organic matter contained fracturing fluid additives, such as surfactants (e.g., ethylene glycol), and nitrotrichloromethane, which is a chlorinated product of some additives. These results provide information on the chem. composition of HF-FPW in Sichuan, China, as well as a basis for subsequent processing. And 2-Hexyl-1-decanol (cas: 2425-77-6) was used in the research process.

2-Hexyl-1-decanol(cas: 2425-77-6) has been shown to inhibit the growth of b16 mouse melanoma cells, suggesting it may be useful for treating skin cancer.Synthetic Route of C16H34O This fatty acid also has transport properties and can form hydrogen bonds with other molecules.

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COA of Formula: C14H14O2《Reduction and coupling reaction of carbonyl compounds by KI/Fe(OH)₃ in aqueous media》 was published in 2015. The authors were Yuan, Shi-Zhen;Zhang, Jun, and the article was included in《Green Chemistry Letters and Reviews》. The author mentioned the following in the article:

A small amount of ferric hydroxide was found to catalyze KI-activated coupling of aromatic aldehydes and acetophenone to give the corresponding pinacols in high yields. The ratio of meso to dl isomer was approx. 1:1. Most aliphatic aldehydes and ketones were unreactive under the same conditions. The experimental procedure involved many compounds, such as rel-(1R,2S)-1,2-Diphenylethane-1,2-diol (cas: 579-43-1) .

rel-(1R,2S)-1,2-Diphenylethane-1,2-diol(cas: 579-43-1 COA of Formula: C14H14O2) has been used in the preparation of trans-methyl meso-hydrobenzoin phosphite.

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SDS of cas: 110-03-2《Inhouse Fabrication of a Reconstructed Human Corneal Epithelium Model for Use in Testing for Eye Irritation Potential》 was published in 2020. The authors were Kato, Yoshinao;Yamamoto, Naoki;Hiramatsu, Noriko;Sato, Atushi;Kojima, Hajime, and the article was included in《Applied In Vitro Toxicology》. The author mentioned the following in the article:

Introduction: In the last decade, a variety of in vitro eye irritation test (EIT) methods have been developed and validated as an alternative to animal testing to assess the ocular toxicity of chems. Among these in vitro test methods, that using reconstructed human corneal epithelium (RhCE) is considered to be most useful, but RhCE is expensive and cannot be purchased at any time in Japan. Thus, we undertook this study to establish a method for in house fabrication of RhCE using the immortalized human corneal epithelial cell lines. Materials and Methods: An RhCE fabricated from the immortalized human corneal epithelial cell line (iHCE-NY1) was evaluated in accordance with the performance standards of Test Guideline 492 issued by the Organization for Economic Cooperation and Development (OECD). Results: Histol. anal. of the iHCE-NY1 model showed a complete corneal epithelium containing three corneal epithelial layers and the corneal epithelial marker, Mucin-16, was expressed in the appropriate regions. Prediction of eye irritation potential of the 30 reference chems. based on performance standards using the iHCE-NY1 model correlated well with in vivo test results for eye irritation potential, with a sensitivity of 100%, a specificity of 60.0%, and an accuracy of 80.0%. Discussion and Conclusion: This development successfully established a simple and inexpensive method for in house fabrication of RhCE at laboratories, thereby providing a promising alternative to animal testing for assessing eye irritation potential using the iHCE-NY1 model. 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) 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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Du, Bibai;Li, Quan;Pan, Zibin;Zhang, Yun;Xie, Ruiman;Luo, Dan;Zeng, Lixi published 《Improved LC-MS/MS Method for the Simultaneous Determination of Synthetic Phenol Antioxidants and Relevant Metabolites Making Use of Atmospheric Pressure Chemical Ionization and a Trap Column》 in 2021. The article was appeared in 《Environmental Science & Technology Letters》. They have made some progress in their research.Synthetic Route of C23H32O2 The article mentions the following:

The prevalently used LC-MS/MS methods for the simultaneous determination of synthetic phenol antioxidants (SPAs) and relevant metabolites suffer from a serious drawback of low sensitivity for 2,6-di-tert-butyl-4-hydroxytoluene (BHT) and a common issue of background contamination, which hampers the simple and accurate detection of these substances at trace levels in environmental samples. In this study, we developed an improved LC-MS/MS method for the simultaneous determination of eight SPAs and four relevant metabolites, including BHT. By use of atm. pressure chem. ionization (APCI), the sensitivity of BHT in the LC-MS/MS was enhanced approx. 260 times vs. results obtained by using electrospray ionization (ESI), which allowed the anal. of BHT up to 1.1 ng/g in indoor dust and 0.06 ng/g in human plasma. Similarly, the sensitivity of 2,4,6-tri-tert-butylphenol and 2,6-di-tert-butyl-4-sec-butylphenol was also enhanced with APCI, which avoided their sep. anal. by GC-MS. By installation of a C₁₈ column after the eluent mixer and before the injector as a trap column, the target analytes leached out from the LC system were eluted at a much later retention time than those in the samples, which resulted in complete elimination of the instrumental background contamination. These improvements enable the method to be well applied to the real samples. The experimental procedure involved many compounds, such as 2,2-Methylenebis(6-tert-butyl-p-cresol) (cas: 119-47-1) .

Synthetic Route of C23H32O22,2′-Methylenebis(4-methyl-6-tert-butylphenol)(CAS: 119-47-1) is a natural product found in Streptomyces and Aspergillus fumigatus .

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Product Details of 80-46-6In 2015, Reinisch, Jens;Klamt, Andreas published 《Predicting Flash Points of Pure Compounds and Mixtures with COSMO-RS》. 《Industrial & Engineering Chemistry Research》published the findings. The article contains the following contents:

Flash point (FP) is an important parameter to assess chem. compound safety. Many empirical approaches have been developed to predict FP based on mol. structure, sometimes involving a large number of descriptors and resulting in class-specific equations. This work demonstrated that a satisfying, rather general prediction of saturation pressure at the FP can be achieved using only mol. surface area. This relation in conjunction with any exptl. or computational method to calculate temperature-dependent vapor pressures allows for the FP predictions. In a second step, chem. mixture FP were calculated using COSMO-RS activity coefficients Using the proposed method, FP were calculated without needing data typically generated in experiments (normal b.p., combustion enthalpy), although exptl. pure-compound FP and vapor pressure data can still be used to increase prediction quality. The experimental procedure involved many compounds, such as 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. Product Details of 80-46-6

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Taborsky, Robert G. published 《Preparation of 5-hydroxy-4,6-dimethyl-3-pyridinemethanol (4-deoxypyridoxine) by the use of hydrazine》. The research results were published in《Journal of Organic Chemistry》 in 1961.Related Products of 148-51-6 The article conveys some information:

2-Methyl-3-hydroxy-4-methoxymethyl-5-hydroxymethylpyridine-HCl (10 g.) and 50 ml. 95% N₂H₄ refluxed 18 hrs., most of the N₂H₄ removed in vacuo, and the residue extracted with 60 ml. refluxing MeOH yielded N₂H₄.HCl, m. 91-2°. The volume of the filtrate reduced to 20 ml., 15 ml. 11.2% MeOH-HCl added, the precipitate isolated, and 50 ml. Et₂O added gave a further precipitate The total yield was 8.1 g. 2-methyl-3-hydroxy-4-methyl-5-hydroxymethylpyridine-HCl (I), m. 273° (decomposition). All conditions and isolation procedures were as above except that instead of the 4-Me ether, 5 g. pyridoxine-HCl and 25 ml. 95% N₂H₄ were used to give 98% I. 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 Related Products of 148-51-6) 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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