Month: September 2022

Electric Literature of C8H18O2《Evaluation of TOPKAT, Toxtree, and Derek Nexus in Silico Models for Ocular Irritation and Development of a Knowledge-Based Framework To Improve the Prediction of Severe Irritation》 was published in 2016. The authors were Bhhatarai, Barun;Wilson, Daniel M.;Parks, Amanda K.;Carney, Edward W.;Spencer, Pamela J., and the article was included in《Chemical Research in Toxicology》. The author mentioned the following in the article:

Assessment of ocular irritation is an essential component of any risk assessment. A number of (Q)SARs and expert systems have been developed and are described in the literature. Here, the authors focus on three in silico models (TOPKAT, BfR rulebase implemented in Toxtree, and Derek Nexus) and evaluate their performance using 1644 inhouse and 123 European Center for Toxicol. and Ecotoxicol. of Chems. (ECETOC) compounds with existing in vivo ocular irritation classification data. Overall, the in silico models performed poorly. The best consensus predictions of severe ocular irritants were 52 and 65% for the inhouse and ECETOC compounds, resp. The prediction performance was improved by designing a knowledge-based chem. profiling framework that incorporated physicochem. properties and electrophilic reactivity mechanisms. The utility of the framework was assessed by applying it to the same test sets and three addnl. publicly available in vitro irritation data sets. The prediction of severe ocular irritants was improved to 73-77% if compounds were filtered on the basis of AlogP_MR (hydrophobicity with molar refractivity). The predictivity increased to 74-80% for compounds capable of preferentially undergoing hard electrophilic reactions, such as Schiff base formation and acylation. This research highlights the need for reliable ocular irritation models to be developed that take into account mechanisms of action and individual structural classes. It also demonstrates the value of profiling compounds with respect to their chem. reactivity and physicochem. properties that, in combination with existing models, results in better predictions for severe irritants. 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.Electric Literature of C8H18O2

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Peng, Pai;Guo, Shenghui;Li, Linhu;Jin, Hui;Ge, Zhiwei;Guo, Liejin published 《Supercritical water gasification mechanism of polymer-containing oily sludge》 in 2021. The article was appeared in 《International Journal of Hydrogen Energy》. They have made some progress in their research.SDS of cas: 140-66-9 The article mentions the following:

In the offshore petroleum industry, polymer-containing oily sludge (PCOS) hinders oil extraction and causes tremendous hazards to the marine ecol. environment. In this paper, an effective pretreatment method is proposed to break the adhesive structure of PCOS, and the experiments of supercritical water gasification are carried out under the influencing factors including residence time (5-30 min) and temperature (400-750 °C) in batch reactors. The increase of time and temperature all show great promoting effects on gas production Polycyclic aromatic hydrocarbons, including naphthalene and phenanthrene, are considered as the main obstacles for a complete gasification. Carbon gasification efficiency (CE) reaches maximum of 95.82% at 750 °C, 23 MPa for 30 min, while naphthalene makes up 70% of the organic compounds in residual liquid products. The highest hydrogen yield of 19.79 (mol H₂/kg of PCOS) is observed in 750 °C for 25 min. A simplified reaction pathway is presented to describe the gaseous products (H₂, CO, CO₂, CH₄). Two intermediates are defined for describing the reaction process bases on the exhaustive study on organic matters in residual liquid products. The results show that the calculated data and the exptl. data have a high degree of fit and tar formation reaction is finished within 10 min. And 4-tert-Octylphenol (cas: 140-66-9) was used in the research process.

4-tert-Octylphenol(cas: 140-66-9) is a common environmental pollutant showing weak estrogenic effects.SDS of cas: 140-66-9 It has been shown to cause harm to vertebrate male reproductive systems.

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Safety of 3,7-Dimethyloctan-3-ol《Biogenic volatile organic compound (BVOC) emissions from various endemic tree species in Turkey》 was published in 2015. The authors were Yaman, Baris;Aydin, Yagmur Meltem;Koca, Husnu;Dasdemir, Okan;Kara, Melik;Altiok, Hasan;Dumanoglu, Yetkin;Bayram, Abdurrahman;Tolunay, Doganay;Odabasi, Mustafa;Elbir, Tolga, and the article was included in《Aerosol and Air Quality Research》. The author mentioned the following in the article:

Compositions of biogenic volatile organic compound (BVOC) emissions from seven endemic tree species (Troy Fir, Uludag Fir, Cilician Fir, Oriental Sweetgum, Boz Pirnal Oak, Ispir Oak and Vulcanic Oak) in Turkey were determined Field samplings were carried out in the forested areas using a specific dynamic enclosure system during the summers of 2011 and 2012. The selected branches of tree species were enclosed in a chamber consisted of a transparent Nalofan bag. The air-flows were sampled from both inlet and outlet of the chamber by Tenax-filled sorbent tubes in the presence of sunlight. Isoprene, monoterpenes, sesquiterpenes, oxygenated sesquiterpenes and other oxygenated compounds including sixty five BVOC species were analyzed with a GC/MS system. Temperature, humidity, photosynthetically active radiation (PAR) and CO₂ concentrations were monitored both inside the enclosure and in ambient air. Calculated emission rates were normalized to standard conditions (1000 μmol/m² s PAR and 30 °C temperature). Ispir Oak, Oriental Sweetgum and Cilician Fir were the highest BVOC emitters with total normalized emission rates of 19.4 ± 19.2, 16.3 ± 16.1 and 15.5 ± 11.4 μg/g/h, resp. while Boz Pirnal Oak had the lowest emission rate of 0.84 ± 0.68 μg/g/h. Alpha-pinene, beta-pinene, beta-myrcene and limonene were the compounds dominating the monoterpene emission profiles while trans-caryophyllene, isolongifolene, alpha-humulene and copaene were the prominent sesquiterpenes. Predominant oxygenated compounds were also found as eucalyptol, linalool-L and alpha-terpineol. As reported in the literature, coniferous and broad-leaved species were predominantly monoterpene and isoprene emitters, resp. Oxygenated compounds were the third most prominent BVOC group and sesquiterpenes had relatively lower contributions for all species. 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.Safety of 3,7-Dimethyloctan-3-ol Metabolite observed in cancer metabolism. It has a role as a human metabolite.

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Xiang, Ying;Wu, Huihui;Li, Lu;Ren, Meng;Qie, Hantong;Lin, Aijun published 《A review of distribution and risk of pharmaceuticals and personal care products in the aquatic environment in China》. The research results were published in《Ecotoxicology and Environmental Safety》 in 2021.HPLC of Formula: 140-66-9 The article conveys some information:

A review. Due to the extensive use and pseudo-persistence of pharmaceuticals and personal care products (PPCPs), they are frequently detected in the aqueous environment, which has attracted global attention. In this paper, accumulation data of 81 PPCPs in surface water or sediment in China were reported. In addition, 20 kinds of PPCPs with high frequency were selected and their ecol. risk assessment was conducted by risk quotient (RQs). The results indicated that the concentration detected in surface water and sediment ranged from ng/L (ng/kg) to μg/L ( μg/kg) in China, which was similar to concentrations reported globally. However, contamination by certain PPCPs, such as caffeine, oxytetracycline, and erythromycin, was relatively high with a maximum concentration of more than 2000 ng/L in surface water. RQs revealed that 14 kinds of PPCPs pose no significant risk or low risk to aquatic organisms, while 6 kinds of PPCPs pose a high risk. Addnl., the pollution characteristics of PPCPs in each watershed are different. The Haihe River watershed and the central and lower Yangtze River were the regions of high concern for erythromycin. Triclosan has potential risks in the Pearl River watershed. This study determined the occurrence and risk of PPCPs in China in the past decade, providing a scientific basis for PPCPs pollution control and risk prevention. The experimental procedure involved many compounds, such as 4-tert-Octylphenol (cas: 140-66-9) .

4-tert-Octylphenol(cas: 140-66-9) has been used as a reference standard for the determination of the analyte in water samples using ultra-high-performance liquid chromatography/tandem mass spectrometry (UHPLC/MS/MS).HPLC of Formula: 140-66-9

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Recommanded Product: 5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride《Synthesis of 2,4-dimethyl-3-hydroxy-5-hydroxymethylpyridine》 was published in 1966. The authors were Balyakina, M. V.;Rubtsov, I. A.;Zhdanovich, E. S.;Preobrazhenskii, N. A., and the article was included in《Zb. Prikl. Khim.》. The author mentioned the following in the article:

2,4-Dimethyl- 3 – hydroxy-5- hydroxymethylpyridine (4- deoxypyridoxine) (I) was synthesized via the following intermediates: 2,4-dimethyl-5-cyano-6-pyridone (II), 2,4-dimethyl-3-nitro-5-cyano-6-pyridone (III), and 2,4-dimethyl-3-nitro-5-cyano-6-chloropyridine (IV). Reduction of IV was carried out in 1 step in dilute HCl over Pd-C. 2,4-Dimethyl-3-amino-5-aminomethylpyridine was converted without isolation to I by treatment with NaNO₂. Thus, 33 ml. NH₄OH (d²⁰ 0.9) was added with stirring to 40 g. EtO₂CCH₂CN, the mixture cooled with ice to 0-2° and the precipitate filtered off, washed at 0° with 20 ml. cold EtOH, and dried to yield 23.8 g. cyanoacetamide (V), m. 120-2°. The filtrate was evaporated to dryness to yield an addnl. 3.95 g. Acetylacetone (10.0 g.) was added at 70° to 8.4 g. V in 50 ml. MeOH and 1.12 ml. Me₂NH to precipitate 88.1% II, m. 293.1-4.2°. A suspension of 4.44 g. II in 15 ml. Ac₂O is treated with stirring with 2.3 ml. HNO₃ (d₂₀ 1.4) and 2.3 ml. Ac₂O at 35-40°, and the mixture stirred 2 hrs. at 18-20° and poured upon 23 g. crushed ice, to precipitate 56.4% yellow III, m. 272.0-2.6° (alc.). P₂O₅ (5.3 g.) is added to a suspension of 3.6 g. III in 36 ml. PhCl, the mixture heated with stirring 3 hrs. at 118-120° the solvent removed at 45-50°/10 mm., the residue treated with 3.6 ml. absolute alc., stirred, and left 8 hrs. at 0-4°, the precipitate filtered off, washed at 0° with 2 ml. alc., and dried, and the residue extracted with petr. ether (b. 60-70°) to give 62.2% yellow IV, m. 114-15°. IV (2.4 g.) in 25 ml. ice water was added to a pre-hydrogenated mixture of 0.10 g. PdCl₂ with H₂O, HCl, and C, the hydrogenation continued until the theoretical H absorption, the catalyst separated and washed with 2 ml. H₂O, 2.4 ml. HCl (d₂₀ 1.18) added to the solution and washings, and the solution heated 1.5 hrs. at 80-5° during which 1.6 g. NaNO₂ in 5 ml. H₂O was added, the heating continued 30 more min. (neg. starch-iodide test), the solution evaporated in vacuo, the residue extracted with absolute alc., the extracts treated with activated C and concentrated until the appearance of crystals, the mixture kept 8 hrs. at 0-4°, and the precipitate filtered off, washed at 0° with 1 ml. alc., and dried to give 42.2% I, m. 256.1-7.2°. To complete the study, the researchers used 5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride (cas: 148-51-6) .

5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride(cas:148-51-6 Recommanded Product: 5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride) 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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Ali, Safaa H.;Shephard, Angus C. G.;Wang, Jun;Guo, Zhifang;Davies, Murray S.;Deacon, Glen B.;Junk, Peter C. published 《Lanthanoid Biphenolates as a Rich Source of Lanthanoid-Main Group Heterobimetallic Complexes》 in 2022. The article was appeared in 《Chemistry – An Asian Journal》. They have made some progress in their research.Quality Control of 2,2-Methylenebis(6-tert-butyl-p-cresol) The article mentions the following:

Several new trivalent dinuclear rare earth 2,2′-methylenebis(6-tert-butyl-4-methylphenolate) (mbmp^2-) complexes with the general form [Ln₂(mbmp)₃(thf)_n] (Ln=Sm (1), Tb (2) (n=3), and Ho (3), Yb (4) (n=2)), and a tetravalent cerium complex [Ce(mbmp)₂(thf)₂] (5) have been synthesized by RTP (redox transmetallation/protolysis) reactions from lanthanoid metals, Hg(C₆F₅)₂ and the biphenol mbmpH₂. These new complexes and some previously reported partially protonated rare earth biphenolate complexes [Ln(mbmp)(mbmpH)(thf)_n] react with lithium, aluminum, potassium and zinc organometallic reagents to form lanthanoid-main group heterobimetallic species. When reaction mixtures containing the Ln biphenolate complexes were treated with n-butyllithium, both mol. [Li(thf)₂Ln(mbmp)₂(thf)_n] (Ln=La (6), Pr (7) (n=2) and Er (8), Yb (9), and Lu (10) (n=1)) and charge separated [Li(thf)₄][Ln(mbmp)₂(thf)₂] (Ln=Y (11), Sm (12), Dy (13), and Ho (14)) complexes were isolated. Treatment with trimethylaluminium also led to isolation of mol. ([AlMe₂Ln(mbmp)₂(thf)₂] (Ln=Pr (15), Sm (16), and Tb (17))) and ionic [La(mbmp)(thf)₅][AlMe₂(mbmp)] (18) complexes. One gadolinium-potassium ([K(thf)₃Gd(mbmp)₂(thf)₂] (19)), and one ytterbium-zinc species ([ZnEtYb(mbmp)₂(thf)] (20)) were isolated from treatment of reaction mixtures with potassium bis(trimethylsilyl)amide and diethylzinc resp. To complete the study, the researchers used 2,2-Methylenebis(6-tert-butyl-p-cresol) (cas: 119-47-1) .

Quality Control of 2,2-Methylenebis(6-tert-butyl-p-cresol)2,2′-Methylenebis(4-methyl-6-tert-butylphenol)(CAS: 119-47-1) is a natural product found in Streptomyces and Aspergillus fumigatus .

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SDS of cas: 110-03-2In 2020, Duffy, Ian R.;Vasdev, Neil;Dahl, Kenneth published 《Copper(I)-Mediated ¹¹C-Carboxylation of (Hetero)arylstannanes》. 《ACS Omega》published the findings. The article contains the following contents:

A novel copper-mediated carboxylation strategy of aryl- and heteroaryl-stannanes was described. The method served as a mild (i.e., 1 atm) carboxylation method using stable carbon dioxide and was transferable as a radiosynthetic approach for carbon-11-labeled aromatic and heteroaromatic carboxylic acids using sub-stoichiometric quantities of [¹¹C]CO₂. The methodol. was applied to the radiosynthesis of the retinoid X receptor agonist, [¹¹C]bexarotene, with a decay-corrected radiochem. yield of 32 ± 5% and molar activity of 38 ± 23 GBq/μmol (n = 3).2,5-Dimethyl-2,5-hexanediol (cas: 110-03-2) were involved in the experimental procedure.

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.SDS of cas: 110-03-2

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Cheng, Jun;Liu, Qun;Zhang, Yucang;Wang, Zhifen;Gao, Mengmeng;Li, Siyuan published 《Preparation and properties of antibacterial and antioxidant mango peel extract/polyvinyl alcohol composite films》. The research results were published in《Journal of Food Processing and Preservation》 in 2022.Application of 2425-77-6 The article conveys some information:

In order to improve the high-value utilization of mango peel and the performance of the polyvinyl alc. (PVA) films, mango peel extract (MPE) and PVA were blended to prepare multifunctional composite films in this paper. First, gel permeation chromatog. was used to determine the mol. weight distribution of MPE, and the major components of MPE were identified by gas chromatog.-mass spectrometry. Subsequently, different ratios of MPE/PVA composite films were prepared As indicated by the results, the optical and mech. properties of pure PVA film are significantly affected by the addition of MPE. With addition of 2.4 wt% MPE, the ultimate elongation of this films is significantly increased by 160.24%. The addition of MPE also enhances the water resistibility and thermal stability of the films and significantly improves its antibacterial and antioxidative properties. These results indicate that the prepared composite films is expected to be widely applied in food packaging. Novelty impact statement : The mango peel extract (MPE) was prepared, its mol. weight and composition were characterized, and then the MPE/PVA composite films were further prepared The MPE improved the elongation at break and water resistance of composite films. The MPE gave excellent UV resistance, antibacterial and antioxidant properties to the composite films.2-Hexyl-1-decanol (cas: 2425-77-6) were involved in the experimental procedure.

2-Hexyl-1-decanol(cas: 2425-77-6) is a fatty acid that is found in the essential oils of plants and has been shown to have fungicidal properties.Application of 2425-77-6 It has also been shown to inhibit the growth of Candida glabrata when used as a cationic surfactant.

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Related Products of 599-64-4《Microscopic mechanism about the selective adsorption of Cr(VI) from salt solution on O-rich and N-rich biochars》 was published in 2021. The authors were Zhao, Nan;Zhao, Chuanfang;Tsang, Daniel C. W.;Liu, Kunyuan;Zhu, Ling;Zhang, Weihua;Zhang, Jing;Tang, Yetao;Qiu, Rongliang, and the article was included in《Journal of Hazardous Materials》. The author mentioned the following in the article:

The adsorption of Cr(VI) on biochars can be suppressed by coexisting anions, but the roles of O-containing functional groups and in particular N-containing functional groups are unclear. In this study, we combined spectroscopic and mol. simulation approaches to investigate the selective adsorption of Cr(VI) on the O-rich (PB, UB1) and N-rich (UB3, UB5) biochars under strong competition of anions. The elemental anal. and pyrolysis-gas chromatog./mass spectrometry indicated that the structures of PB and UB1 were similar, and so were the UB3 and UB5. Quantification of functional groups showed that for UB1, 75.3% of Cr(VI) removal was attributed to O-containing groups, while 53.3-72.7% of that was mediated by N-containing groups in UB3 and UB5. X-ray photoelectron spectra and d. functional theory calculations confirmed that for O-rich biochars, surface complexation and strong H-bonds between carboxyl/hydroxyl and HCrO-4 improved Cr(VI) removal in the presence of anions, while for N-rich biochars, Cr(VI) adsorption was depressed by coexisting anions in the order of Cl->NO-3 >SO2-4 because of the weaker H-bond between protonated amino groups and HCrO-4. This study presents a novel approach for quant., mol.-level evaluation of the roles of biochar functional groups in the Cr(VI) removal from complex environmental systems. To complete the study, the researchers used 4-(2-Phenylpropan-2-yl)phenol (cas: 599-64-4) .

4-(2-Phenylpropan-2-yl)phenol(cas:599-64-4) is a natural product found in Panax ginseng.Related Products 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.

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Hammond, Andrew C.;Carlson, James R. published 《Inhibition of ruminal degradation of L-tryptophan to 3-methylindole in vitro》 in 1980. The article was appeared in 《Journal of Animal Science (Savoy, IL, United States)》. They have made some progress in their research.Recommanded Product: 148-51-6 The article mentions the following:

A closed-system, in vitro ruminal fermentation technique was used to screen 27 compounds for their ability to reduce the conversion of L-tryptophan (TRP) [73-22-3] to 3-methylindole (3MI) [83-34-1] in order to inhibit acute bovine pulmonary edema and emphysema. 20-Desoxysalinomycin [64003-50-5], X-206 [36505-48-3], chloral hydrate [302-17-0], nigericin [28380-24-7], lasalocid [11054-70-9], monensin [17090-79-8], narasin [55134-13-9], and salinomycin [53003-10-4] all reduced 3MI production by >80% at 5 μg/mL without reducing total volatile fatty acid production All of these compounds, except chloral hydrate, are polyether antibiotics. At least part of the inhibition due to monensin and narasin occurs at the level of TRP conversion to IAA [87-51-4].5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride (cas: 148-51-6) were involved in the experimental procedure.

5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride(cas:148-51-6 Recommanded Product: 148-51-6) is a vitamin B6 antimetabolite with diverse biological activities. It inhibits transport of pyridoxine , pyridoxal, and pyridoxamine in and reduces growth of S. carlsbergensis cells. DOP inhibits sphingosine-1-phosphate (S1P) lyase and reduces cyclic stretch-induced apoptosis in alveolar epithelial MLE-12 cells.

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