Month: December 2022

Wang, Chia-Chi published the artcileA machine learning-driven approach for prioritizing food contact chemicals of carcinogenic concern based on complementary in silico methods, Recommanded Product: 4-Hydroxy-3-tert-butylanisole, the main research area is food contact chems toxicogenomics machine learning QSAR; Food contact chemical; Machine learning; Quantitative structure-activity relationship; Structural alert; Toxicogenomics; Weight-of-evidence.

Carcinogenicity is one of the most critical endpoints for the risk assessment of food contact chems. (FCCs). However, the carcinogenicity of FCCs remains insufficiently investigated. To fill the data gap, the application of standard exptl. methods for identifying chems. of carcinogenic concerns from a large set of FCCs is impractical due to their resource-intensive nature. In contrast, computational methods provide an efficient way to quickly screen chems. with carcinogenic potential for subsequent exptl. validation. Since every model was developed based on a limited number of training samples, the use of single models for carcinogenicity assessment may not cover the complex mechanisms of carcinogenesis. This study proposed a novel machine learning-based weight-of-evidence (WoE) model for prioritizing chem. carcinogenesis. The WoE model can nonlinearly integrate complementary computational methods of structural alerts, quant. structure-activity relationship models and in silico toxicogenomics models into a WoE-score. Compared to the best single method, the WoE model gained 8% and 19.7% improvement in the area under the receiver operating characteristic curve (AUC) value and chem. coverage, resp. The prioritization of 1623 FCCs concludes 44 chems. of high carcinogenic concern. The machine learning-based WoE approach provides a fast and comprehensive way for prioritizing chems. of carcinogenic concern.

Food and Chemical Toxicology published new progress about Carcinogenicity. 121-00-6 belongs to class ethers-buliding-blocks, name is 4-Hydroxy-3-tert-butylanisole, and the molecular formula is C11H16O2, Recommanded Product: 4-Hydroxy-3-tert-butylanisole.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Felfoldi, K. published the artcileChemistry of 1,3-bifunctional compounds. XXIV. Preparation and pharmacology of cycloalkylaminopropyl trimethoxybenzoates, Application of (2-Chloroethoxy)benzene, the main research area is cycloalkylaminopropyl trimethoxybenzoate preparation pharmacol.

Nineteen title compounds I (R = CHMe2, CH2Ph, CH2CH2CHPh2, etc.; n = 1,2,3, or 4) were synthesized by reaction of aminoalcs. with 3,4,5-trimethoxybenzoyl chloride [4521-61-3] and were tested for various pharmacol. activities. I (R = CH2CH:CHPh, n = 1, ·HCl [41788-00-5] was the most active compound; it had significant vasodilatory activity in the isolated rat heart.

Acta Physica et Chemica published new progress about Bronchodilators. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Application of (2-Chloroethoxy)benzene.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Schmidt, Florian published the artcileSolvate Cation Migration and Ion Correlations in Solvate Ionic Liquids, Computed Properties of 143-24-8, the main research area is solvate cation migration lithium tetrafluoroborate bistrifluoromethanesulfonylimide ionic liquid tetraglyme; electrophoretic NMR solvate cation migration lithium ionic liquid tetraglyme.

Lithium salt-glyme mixtures are interesting candidates as electrolytes for battery applications. Depending on the type of glyme or anion and the salt concentration, they either show ionic liquid-like behavior with stable lithium-glyme complex cations or concentrated salt solution-like behavior. Here, we apply electrophoretic NMR (eNMR) to elucidate transport mechanisms by observing the migration of the mol. species in an elec. field. We investigate two solvate ionic liquids, i.e., lithium bis(trifluoromethanesulfonyl)amide (LiTFSA) and lithium tetrafluoroborate (LiBF4), in tetraglyme (G4) at different glyme-salt molar ratios X. A field-induced migration of neutral glyme mols. is directly observed, which is due to stable solvate-Li complex formation. Transference numbers, effective charges, and ionicities are derived from electrophoretic mobilities and self-diffusion coefficients, resp., for the nuclei 1H, 7Li, and 19F. The effective charges are the highest at the equimolar mixture, X = 1, they differ strongly for lithium and anion, and they show large differences between both systems. These findings are qual. interpreted in a speciation model, suggesting anionic clusters and solvate cations as the species dominating charge transport. The resulting effective charges can only be explained taking into account ion-ion anti-correlations in the framework of the Onsager formalism, where anti-correlations between the solvate cation and the anionic complexes arise due to momentum conservation. The contributions to the anti-correlation are most dominant at high salt concentrations and in the system with the LiBF4- anion due to its lower mass and ability to form larger asym. clusters with Li+. Thus, in either system, also the lithium transference number is influenced to a different extent by ion-ion anti-correlations.

Journal of Physical Chemistry B published new progress about Bond (ionicity). 143-24-8 belongs to class ethers-buliding-blocks, name is 2,5,8,11,14-Pentaoxapentadecane, and the molecular formula is C10H22O5, Computed Properties of 143-24-8.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Rousseva, Sylvia published the artcileReaching a Double-Digit Dielectric Constant with Fullerene Derivatives, Recommanded Product: 2,5,8,11-Tetraoxatridecan-13-ol, the main research area is oligoethylene glycol fullerene derivative homologous series dielec constant.

The dielec. constant (εr) of organic semiconductors is a key material parameter for improving device performance in the field of organic electronics. However, the effect of the dielec. constant on the electronic and optoelectronic properties of materials remains unclear due to the scarcity of known organic semiconductors with an εr value higher than 6. Herein, the optical and electronic properties of a homologous series of fullerene derivatives with high εr are studied. The low frequency (<106 Hz) εr is extracted from the capacitance measured using impedance spectroscopy, and the effect of length (n) and geometrical arrangement of the polar ethylene glycol (EG) side chains is investigated. The εr is found to correlate with length for the sym. Bingel adducts, whereas for the unsym. branched-EG chain adducts there is no significant difference between the two EG chain lengths. For BTrEG-2, the εr reaches 10, which is an unprecedented value in monoadduct fullerene derivatives These materials open up new possibilities of studying the effect of εr in organic electronic devices such as organic photovoltaics, organic thermoelecs., and organic field-effect transistors. Journal of Physical Chemistry C published new progress about Bingel reaction. 23783-42-8 belongs to class ethers-buliding-blocks, name is 2,5,8,11-Tetraoxatridecan-13-ol, and the molecular formula is C9H20O5, Recommanded Product: 2,5,8,11-Tetraoxatridecan-13-ol.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Kandpal, Charu published the artcileComparative study of viscosity, diffusion coefficient, thermal conductivity and Gibbs free energy for binary liquid mixtures at varying temperatures, Safety of 2,5,8,11,14-Pentaoxapentadecane, the main research area is dynamic viscosity diffusion coefficient thermal conductivity free energy.

Comparative evaluation of useful transport properties (viscosity, thermal conductivity, diffusion coefficient) and Gibbs free energy has been carried out at 298.15 K and 323.15 K. Fourteen different approaches have been employed to compute the viscosity coefficient for ether-alkane mixtures with self-associated alcs. Thermal conductivity (λ) has been computed using six different models. Diffusion coefficient and Gibbs free energy has also been elucidated by fourteen approaches. The calculated values obtained from this work have been compared. The aim of this investigation is to check the variations occurred for ether-alkane mixtures due to application of different models at different temperatures and to get better understanding of the nature of the intermol. interactions in the mixture

Journal of Molecular Liquids published new progress about Binary mixtures. 143-24-8 belongs to class ethers-buliding-blocks, name is 2,5,8,11,14-Pentaoxapentadecane, and the molecular formula is C10H22O5, Safety of 2,5,8,11,14-Pentaoxapentadecane.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Guo, Qianjin published the artcileInsights into the Structure and Dynamics of Imidazolium Ionic Liquid and Tetraethylene Glycol Dimethyl Ether Cosolvent Mixtures: A Molecular Dynamics Approach, Application of 2,5,8,11,14-Pentaoxapentadecane, the main research area is imidazolium ionic liquid tetraethylene glycol dimethyl ether cosolvent mixture; dynamical and transport properties; hybrid binary mixtures; ionic liquids; molecular dynamics (MD) simulations; thermophysical properties.

In this work, the effect of mol. cosolvents tetraethylene glycol di-Me ether (TEGDME) on the structure and versatile nature of mixtures of these compounds with imidazolium-based ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]) is analyzed and discussed at a mol. level by means of all-atom mol. dynamics (MD) simulations. In the whole concentration range of the binary mixtures, the structures and properties evolution was studied by means of systematic mol. dynamics simulations of the fraction of hydrogen bonds, the radial and spatial distribution functions for the various mol. ions and mol. species in the system, together with the snapshots visualization of equilibrated simulation boxes with a color-coding scheme and the rotational dynamics of coumarin 153 (C153) in the binary mixtures The goal of the work is to provide a mol.-level understanding of significant improvement of ionic conductivity and self-diffusion with the presence of TEGDME as a cosolvent, which causes an enhancement to the ion translational motion and fluidity in the [bmim][PF6] ionic liquids (ILs). Under a mixture concentration change, the microstructure changes of [bmim][PF6] with the TEGDME molar fraction (XTEG) above 0.50 show a slight difference from that of neat [bmim][PF6] IL and concentrated [bmim][PF6]/TEGDME mixture in terms of the radial and spatial distribution functions. The relative diffusivities of solvent mols. to cations as a function of concentration were found to depend on the solvent but not on the anion. A TEGDME increase is found to be advantageous to the dissipation of the polar regions as well as the nonpolar regions in the [bmim][PF6] ionic liquids These conclusions are consistent with the exptl. results, which verified that the unique, complex, and versatile nature of [bmim][PF6]/TEGDME mixture can be correctly modeled and discussed at a mol. level using MD simulation data.

Nanomaterials published new progress about Binary mixtures. 143-24-8 belongs to class ethers-buliding-blocks, name is 2,5,8,11,14-Pentaoxapentadecane, and the molecular formula is C10H22O5, Application of 2,5,8,11,14-Pentaoxapentadecane.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Guo, Hongguang published the artcileHigh Potential of Methane Production from Coal by Fungi and Hydrogenotrophic Methanogens from Produced Water, Name: 4-Hydroxy-3-tert-butylanisole, the main research area is methane coal fungus hydrogenotrophic methanogen water bacteria organic.

Studying in situ microorganisms is essential to understand the formation of biogenic coalbed methane (CBM). Only a few studies have studied the fungi community inhabiting in coal seams although fungi degrade refractory compounds and solubilize coal and even work with methanogens to produce methane. Produced H2O was collected from Qinshui Basin and used as the source of microflora to degrade coal. The function of fungi was analyzed by inhibition of bacteria with antibiotics. The inhibition of bacteria in the microcosms significantly increased the methane yield. Fungi were more favorable to cooperate with hydrogenotrophic methanogens when bacteria were inhibited as Methanobacterium were the predominant archaea accounting for 45.98-86.98% of the sequence reads. The relatively unchanged fungal community and high volatile fatty acids (VFAs) yields (48.70-85.72%) in the presence of antibiotics might contribute to H2 production to facilitate hydrogenotrophic methanogenesis. On the contrary, the dominant methanogens in microcosms without antibiotics gradually changed from Methanobacterium (89.85%) to Methanoceta (46.19%) and finally to Methanobacterium (87.72%). The bacterial community and organic intermediates have also changed greatly over time, which can be the reason for the succession of the methanogens. Probably fungi in produced H2O can play an important role in coal biodegradation to produce VFAs and H2 that support hydrogenotrophic methanogenesis, which could be neg. impacted by the existence of bacteria.

Energy & Fuels published new progress about Acetoanaerobium. 121-00-6 belongs to class ethers-buliding-blocks, name is 4-Hydroxy-3-tert-butylanisole, and the molecular formula is C11H16O2, Name: 4-Hydroxy-3-tert-butylanisole.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Glennon, Richard A. published the artcileIdentification and exploitation of the σ-opiate pharmacophore, Formula: C8H9ClO, the main research area is alkylation reduction phenylpropylamine; amine alkylmethylphenylethyl sigma receptor; benzeneethanamine alkylmethyl psychotomimetic sigma receptor; benzomorphan receptor binding; phenylpropylamine alkyl psychotomimetic sigma receptor; reduction alkylation phenylpropylamine; psychotomimetic sigma receptor phenylpropylamine alkyl; sigma receptor psychotomimetic phenylpropylamine alkyl; structure activity phenylpropylamine benzomorphan.

Reductive alkylation of PhCH2CH(NH2)Me gave (R)- and (S)-RR1NCHMeCH2Ph [I; R = Et, Pr, Bu, CH2Ph, CHMePh, CH2CH2Ph, (CH2)3Ph, (CH2)4Ph, (CH2)5Ph, C:CHPh, CH2OPh, etc.; R1 = H, Me]. E.g., alkylation of (R)-PhCH2CH(NH2)Me with PhCH2CH2CHO gave (R)-PhCH2CH2CH2NHCHMeCH2Ph. I were tested for their affinity to σ-receptors and their psychotomimetic activity; the structure-activity relationship was discussed. The role of I as a component of a benzomorphan structure was studied; the presence of a 1-phenyl-2-aminopropane nucleus was sufficient for binding at the σ-site, provided that the terminal amine is not a tertiary amine.

Journal of Medicinal Chemistry published new progress about Psychotomimetics. 622-86-6 belongs to class ethers-buliding-blocks, name is (2-Chloroethoxy)benzene, and the molecular formula is C8H9ClO, Formula: C8H9ClO.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Saito, Satoshi published the artcileHigh performance electric double layer transistors using solvate ionic liquids, Application of 2,5,8,11,14-Pentaoxapentadecane, the main research area is elec double layer transistorsolvate ionic liquid.

We report electrochem. properties of a Li+-based solvate ionic liquid (SIL) and its application to gate dielecs. for elec. double layer transistors (EDLTs). It is found that the elec. double layer capacitance of the SIL increases with strengthening the neg. polarization of the working electrode due to the possible desolvation of the cations in the SIL. The transfer characteristics of a SrTiO3-based EDLT show a dramatic improvement when the SIL is used for the gate dielec. The present result proposes a guideline to high performance gate dielecs. for EDLTs, leading to the development of iontoronics research with semiconductor devices.

Japanese Journal of Applied Physics published new progress about Dielectric films. 143-24-8 belongs to class ethers-buliding-blocks, name is 2,5,8,11,14-Pentaoxapentadecane, and the molecular formula is C10H22O5, Application of 2,5,8,11,14-Pentaoxapentadecane.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Sano, Yuki published the artcileControlled radical depolymerization of chlorine-capped PMMA via reversible activation of the terminal group by ruthenium catalyst, Safety of 2,5,8,11,14-Pentaoxapentadecane, the main research area is chlorine capped PMMA controlled radical depolymerization ruthenium catalyst.

This paper deals with a preliminary study in controlled radical depolymerization, that is a unimodal polymer is converted into monomer while maintaining the narrow mol. weight distribution. Thus, our effort has been directed to unzipping-type depolymerization triggered by the reversible activation of the terminal group. An indenyl-based ruthenium catalyst afforded depolymerization of a chlorine-capped poly(Me methacrylate) (PMMA-Cl) at relatively high temperature (>100 °C). Interestingly, the SEC curve shifted to lower mol. weight as the time proceeds, and the monomer, that is MMA, definitely generated and the amount almost corresponded to the decrease in mol. weight The depolymerization was eventually saturated due to the equilibrium monomer concentration, but evaporation of the generating monomer followed by an addition of solvent and re-heating allowed further progress of depolymerization We have thus demonstrated four consecutive depolymerizations via the evaporation methodol. resulting in the unimodal SEC curve shift to lower mol. weight

European Polymer Journal published new progress about Depolymerization. 143-24-8 belongs to class ethers-buliding-blocks, name is 2,5,8,11,14-Pentaoxapentadecane, and the molecular formula is C10H22O5, Safety of 2,5,8,11,14-Pentaoxapentadecane.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem