Tag: 200-300

Zorn, Kimberley M.;Foil, Daniel H.;Lane, Thomas R.;Russo, Daniel P.;Hillwalker, Wendy;Feifarek, David J.;Jones, Frank;Klaren, William D.;Brinkman, Ashley M.;Ekins, Sean published 《Machine Learning Models for Estrogen Receptor Bioactivity and Endocrine Disruption Prediction》. The research results were published in《Environmental Science & Technology》 in 2020.Recommanded Product: 4-(2-Phenylpropan-2-yl)phenol The article conveys some information:

The U. S. Environmental Protection Agency (EPA) periodically releases in vitro data across a variety of targets, including the estrogen receptor (ER). In 2015, the EPA used this data to construct math. models of ER agonist and antagonist pathways to prioritize chems. for endocrine disruption testing. However, math. models require in vitro data prior to predicting estrogenic activity, but machine learning methods are capable of prospective prediction from mol. structure alone. The current study describes the generation and evaluation of Bayesian machine learning models grouped by the EPA’s ER agonist pathway model, using multiple data types with proprietary software, Assay Central. External predictions with three test sets of in vitro and in vivo reference chems. with agonist activity classifications were compared to previous math. model publications. Training datasets were subjected to addnl. machine learning algorithms and compared with rank normalized scores of internal five-fold cross-validation statistics. External predictions were found to be comparable or superior to previous studies published by the EPA. When assessing six addnl. algorithms for the training datasets, Assay CentralTM performed similarly at a reduced computational cost. This study demonstrates machine learning can prioritize chems. for future in vitro and in vivo testing of ER agonism. 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.Recommanded Product: 4-(2-Phenylpropan-2-yl)phenol 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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Chen, Kai;Kang, Qi-Kai;Li, Yuntong;Wu, Wen-Qiang;Zhu, Hui;Shi, Hang published 《Catalytic Amination of Phenols with Amines》. The research results were published in《Journal of the American Chemical Society》 in 2022.Reference of 4-(2-Phenylpropan-2-yl)phenol The article conveys some information:

Herein, a rhodium-catalyzed amination of phenols, which provided concise access to diverse anilines, with water as the sole byproduct was described. The arenophilic rhodium catalyst facilitated the inherently difficult keto-enol tautomerization of phenols by means of π-coordination, allowing for the subsequent dehydrative condensation with amines. The generality of this redox-neutral catalysis by carrying out reactions of a large array of phenols with various electronic properties and a wide variety of primary and secondary amines was demonstrated. Several examples of late-stage functionalization of structurally complex bioactive mols., including pharmaceuticals, further illustrated the potential broad utility of the method.4-(2-Phenylpropan-2-yl)phenol (cas: 599-64-4) were involved in the experimental procedure.

4-(2-Phenylpropan-2-yl)phenol(cas:599-64-4) is a natural product found in Panax ginseng.Reference of 4-(2-Phenylpropan-2-yl)phenol 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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Name: rel-(1R,2S)-1,2-Diphenylethane-1,2-diolIn 2020, Luca, Lorena De;Mezzetti, Antonio published 《Chiral Benzoins via Asymmetric Transfer Hemihydrogenation of Benzils: The Detail that Matters》. 《Journal of Organic Chemistry》published the findings. The article contains the following contents:

The synthesis of enantiomerically pure benzoins by hydrogenation of readily available benzils was long thwarted by their base sensitivity. It was shown here that an iron(II) hydride complex catalyzes the asym. transfer hydrogenation of benzils from 2-propanol. When strictly base-free conditions are granted, excellent enantioselectivity was achieved even with o-substituted substrates, which are particularly challenging to prepare with other methods. Hence, under optimized reaction conditions, chiral benzoins were prepared in good yields (up to 83%) and excellent enantioselectivity (up to 98% ee) in short reaction times (30-75 min). Also, this work confirms that both enantiomers of the benzoin products can be accessed when a metal catalyst is used, which is a clear advantage over enzymic methods. To complete the study, the researchers used rel-(1R,2S)-1,2-Diphenylethane-1,2-diol (cas: 579-43-1) .

Desymmetrization of rel-(1R,2S)-1,2-Diphenylethane-1,2-diol(cas:579-43-1 Name: rel-(1R,2S)-1,2-Diphenylethane-1,2-diol) using chiral phosphine catalyst has been reported. Conversion of meso-hydrobenzoin to trans-stillbene oxide by treatment with an aryl sulfonyl chloride and aqueous sodium hydroxide has been reported.

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Catel, Yohann;Angermann, Jorg;Fassler, Pascal;Fischer, Urs;Schnur, Thomas;Moszner, Norbert published 《High refractive index monofunctional monomers as promising diluents for dental composites》. The research results were published in《Dental Materials》 in 2021.Synthetic Route of C15H16O The article conveys some information:

To evaluate high refractive index methacrylates as diluents for the formulation of radiopaque esthetic bulk-fill composites.2-(4-Cumylphenoxy)ethyl methacrylate 1, 2-(2-phenylphenoxy)ethyl methacrylate 2 and 2-[2-(2-phenylphenoxy)ethoxy]ethyl methacrylate 3 were synthesized and characterized by ¹H NMR spectroscopy. The reactivity of each monomer was studied using photo-DSC. Bulk-fill composites based on monomers 1-3 were formulated. Translucency (before and after light cure) was measured using a spectrophotometer. The depth of cure and the water sorption of these materials were determined according to ISO 4049. The flexural strength and modulus of elasticity were measured using a three-point bending setup, according to ISO 4049. The shrinkage force was assessed based on a method described by Watts et al. using a universal testing machine.Monomers 1-3 were easily synthesized in two steps. They exhibit a low viscosity and a high refractive index (1.553-1.573). Monofunctional methacrylates 1-3 were found to be more reactive than triethylene glycol dimethacrylate (TEGDMA). Bulk-fill composites based on these monomers were successfully prepared They exhibit a high depth of cure and excellent esthetic properties (low transparency). These composites provide higher flexural modulus as well as lower water sorption than a corresponding material based on TEGDMA. Methacrylates 1 and 3 are particularly interesting as they led to composites showing lower shrinkage force.Methacrylates 1-3 are promising diluents for the formulation of highly esthetic radiopaque bulk-fill composites. 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.Synthetic Route of C15H16O 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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Related Products of 140-66-9《Advanced oxidation of landfill leachate: Removal of micropollutants and identification of by-products》 was published in 2021. The authors were Ates, Havva;Argun, Mehmet Emin, and the article was included in《Journal of Hazardous Materials》. The author mentioned the following in the article:

Landfill leachate contains several macropollutants and micropollutants that cannot be removed efficiently by conventional treatment processes. Therefore, an advanced oxidation process is a promising step in post or pre-treatment of leachate. In this study, the effects of Fenton and ozone oxidation on the removal of 16 emerging micropollutants including polycyclic aromatic hydrocarbons (PAHs), phthalates, alkylphenols and pesticides were investigated. The Fenton and ozone oxidation of the leachate were performed with four (reaction time: 20-90 min, Fe(II) dose: 0.51-2.55 g/L, H₂O₂ dose: 5.1-25.5 g/L and pH: 3-5) and two (ozonation time: 10-130 min and pH: 4-10) independent variables, resp. Among these operating conditions, reaction time played more significant role (p-value < 0.05) in eliminating di-(2-Ethylhexyl) phthalate, 4-nonylphenol and 4-tert-octylphenol for both processes. The results showed that Fenton and ozone oxidation processes had a high degradation potential for micropollutants except for the PAHs including four and more rings. Removal efficiencies of micropollutants by ozone and Fenton oxidation were determined in the range of 5-100%. Although the removal efficiencies of COD (COD) and some micropollutants such as phthalates were found much higher in the Fenton process than ozonation, the degradation products occurred during the Fenton oxidation were a higher mol. weight Moreover, the oxidation intermediates for the both processes were found as mainly benzaldehyde, pentanoic acid and hydro cinnamic acid as well as derivatives of naphthalenone and naphthalenediol. Also, acid ester with higher mol. weight, naphthalene-based and phenolic compounds were detected in the Fenton oxidation4-tert-Octylphenol (cas: 140-66-9) were involved in the experimental procedure.

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).Related Products of 140-66-9

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Computed Properties of C14H22O《Ecotoxicological Estimation of 4-Cumylphenol, 4-t-Octylphenol, Nonylphenol, and Volatile Leachate Phenol Degradation by the Microscopic Fungus Umbelopsis isabellina Using a Battery of Biotests》 was published in 2022. The authors were Janicki, Tomasz;Dlugonski, Andrzej;Felczak, Aleksandra;Dlugonski, Jerzy;Krupinski, Mariusz, and the article was included in《International Journal of Environmental Research and Public Health》. The author mentioned the following in the article:

The phenolic xenobiotics nonylphenol (NP), 4-tert-octylphenol (4-t-OP), and 4-cumylphenol (4-CP) have the potential to seriously disrupt the endocrine system. Volatile phenols (VPs), especially those present in landfill leachate, also adversely affect the health of numerous organisms. Microbial degradation of xenobiotics can result in the formation of intermediates with higher toxicity than the precursor substrates. Therefore, the main aim of this study was to assess the changes in environmental ecotoxicity during the biotransformation of nonylphenol, 4-tert-octylphenol, 4-cumylphenol and volatile phenols by Umbelopsis isabellina using a battery of biotests. The application of bioindicators belonging to different taxonomic groups and diverse trophic levels (producers, consumers, and reducers) indicated a significant reduction in toxicity during the cultivation of fungus cultures both for nonylphenol, 4-tert-octylphenol, 4-cumylphenol and volatile phenols. The rate of toxicity decline was correlated with the degree of xenobiotic biotransformation. Removal of 4-cumylphenol and 4-tert-octylphenol also led to a decrease in the anti-androgenic potential. Moreover, this is the first report demonstrating the anti-androgenic properties of 4-cumylphenol. The results showed that U. isabellina is an attractive tool for the bioremediation and detoxification of contaminated environments. And 4-tert-Octylphenol (cas: 140-66-9) was used in the research process.

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).Computed Properties of C14H22O

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Recommanded Product: 4-tert-OctylphenolIn 2021, Fan, Juntao;Huang, Guoxian;Chi, Minghui;Shi, Yao;Jiang, Jinyuan;Feng, Chaoyang;Yan, Zhenguang;Xu, Zongxue published 《Prediction of chemical reproductive toxicity to aquatic species using a machine learning model: An application in an ecological risk assessment of the Yangtze River, China》. 《Science of the Total Environment》published the findings. The article contains the following contents:

The endocrine disrupting chems. (EDCs) have been at the forefront of environmental issues for over 20 years and are a principle factor considered in every ecol. risk assessment, but this kind of risk assessment faces difficulties. The expense, time cost of in vivo tests, and lack of toxicity data are key limiting factors for the ability to conduct ecol. risk assessments of EDCs to aquatic species. In this study, a machine learning model named the support vector machine (SVM) was used to predict the reproductive toxicity of EDCs, and the performance of the models was evaluated. The results showed that the SVM model provided more accurate toxicity prediction data compared with the interspecies correlation estimation (ICE) model developed by previous study to predict the reproductive toxicity. The application of the predicted toxicity data was an important supplement to the observed data for the ecol. risk assessment of EDCs in the Yangtze River, where estrogens and phenolic compounds have been found at some sampling sites in the middle and lower reaches. The results showed that the ecol. risk of estrone, 17β-estradiol, and ethinyl estradiol were significant. This study revealed the application potential of machine learning models for the prediction of reproductive toxicity effects of EDCs. This can provide reliable alternative toxicity data for the ecol. risk assessments of EDCs. To complete the study, the researchers used 4-tert-Octylphenol (cas: 140-66-9) .

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

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Gray, Leon E. Jr.;Furr, Johnathan R.;Lambright, Christy S.;Evans, Nicola;Hartig, Phillip C.;Cardon, Mary C.;Wilson, Vickie S.;Hotchkiss, Andrew K.;Conley, Justin M. published 《Quantification of the uncertainties in extrapolating from in vitro androgen receptor antagonism to in vivo hershberger assay endpoints and adverse reproductive development in male rats》 in 2020. The article was appeared in 《Toxicological Sciences》. They have made some progress in their research.Synthetic Route of C15H16O The article mentions the following:

Multiple mol. initiating events exist that disrupt male sexual differentiation in utero including androgen receptor (AR) antagonism and inhibition of synthesis, and metabolism of fetal testosterone. Disruption of androgen signaling by AR antagonists in utero reduces anogenital distance (AGD) and induces malformations in F1 male rat offspring. We are developing a quant. network of adverse outcome pathways that includes multiple mol. initiating events and key events linking anti-AR activities to permanent reproductive abnormalities. Here, our objective was to determine how accurately the EC50s for AR antagonism in vitro or ED50s for reduced tissue growth in the Hershberger assay (HA) (key events in the adverse outcome pathway) predict the ED50s for reduced AGD in male rats exposed in utero to AR antagonists. This effort included inhouse data and published studies from the last 60 years on AR antagonism in vitro and in vivo effects in the HA and on AGD after in utero exposure. In total, more than 250 studies were selected and included in the anal. with data from about 60 potentially antiandrogenic chems. The ability to predict ED50s for key events and adverse developmental effects from the in vitro EC50s displays considerable uncertainty with R2 values for HA and AGD of < 6%. In contrast, there is considerably less uncertainty in extrapolating from the ED50s in the HA to the ED50s for AGD (R2 value of about 85%). In summary, the current results suggest that the key events measured in the HA can be extrapolated with reasonable certainty to predict the ED50s for the adverse in utero effects of antiandrogenic chems. on male rat offspring. The experimental procedure involved many compounds, such as 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.Synthetic Route of C15H16O 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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Pojmanova, Petra;Ladislavova, Nikola;Skerikova, Veronika;Kania, Patrik;Urban, Stepan published 《Human scent samples for chemical analysis》 in 2020. The article was appeared in 《Chemical Papers》. They have made some progress in their research.SDS of cas: 2425-77-6 The article mentions the following:

This study is focused on finding an optimal preparation of the human scent samples for their detailed chem. anal. in connection with the possible forensic identifications of human individuals in the future. At the present time, the scent identification of people is carried out nearly exclusively using specially trained dogs. It is assumed that the human scent contains a certain group of compounds which allows the identification of people, the so-called human scent signature; however, its chem. composition is completely unknown, as of now. The principal problem of human scent studies consists in the very low concentrations of thousands of the scent compounds, whereas their relative concentrations are usually dramatically different. It seems to be obvious that the most appropriate anal. technique for these thousands of different chem. compounds is GC/MS. However, it is also necessary to find the most suitable sorbent material for human scent collection, an extraction solvent, and a pre-concentration technique. The selection of the appropriate gas chromatog. method is also important to achieve the optimal resolution of the targeted compounds Of course, in the first instance, it is necessary to decide what it means “the most suitable” for human scent chem. anal.2-Hexyl-1-decanol (cas: 2425-77-6) were involved in the experimental procedure.

2-Hexyl-1-decanol(cas: 2425-77-6) is a branched alcohol. It is one of the constituent of the essential oil, extracted from the roots of Adiantum flabellulatum. SDS of cas: 2425-77-6

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Product Details of 579-43-1《Microbial synthesis of (S)- and (R)-benzoin in enantioselective desymmetrization and deracemization catalyzed by Aureobasidium pullulans included in the blossom protect agent》 was published in 2021. The authors were Kolodziejska, Renata;Studzinska, Renata;Tafelska-Kaczmarek, Agnieszka;Pawluk, Hanna;Mlicka, Dominika;Wozniak, Alina, and the article was included in《Molecules》. The author mentioned the following in the article:

Aureobasidium pullulans strains DSM 14940 and DSM 14941 included in the Blossom Protect agent to be used in the bioreduction reaction of a sym. dicarbonyl compound Both chiral 2-hydroxy-1,2-diphenylethanone antipodes were obtained with a high enantiomeric purity. Mild conditions (phosphate buffer [pH 7.0, 7.2], 30°C) were successfully employed in the synthesis of (S)-benzoin using two different methodologies: benzyl desymmetrization and rac-benzoin deracemization. Bioreduction carried out with higher reagent concentrations, lower pH values and prolonged reaction time, and in the presence of additives, enabled enrichment of the reaction mixture with (R)-benzoin. The described procedure was a potentially useful tool in the synthesis of chiral building blocks with a defined configuration in a simple and economical process with a lower environmental impact, enabling one-pot biotransformation. To complete the study, the researchers used rel-(1R,2S)-1,2-Diphenylethane-1,2-diol (cas: 579-43-1) .

Desymmetrization of rel-(1R,2S)-1,2-Diphenylethane-1,2-diol(cas:579-43-1 Product Details of 579-43-1) using chiral phosphine catalyst has been reported. Conversion of meso-hydrobenzoin to trans-stillbene oxide by treatment with an aryl sulfonyl chloride and aqueous sodium hydroxide has been reported.

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