Day: December 5, 2022

Makarov, Dmitriy M. published the artcileDensity measurements of water – N-methylacetamide mixture at temperatures from 274.15-333.15 k and ambient pressure and comparison of the volumetric characteristics of some amides, Synthetic Route of 598-50-5, the main research area is water methylacetamide density atm pressure molar volume.

The densities ρ of the binary mixture of N-methylacetamide with water have been measured in the entire composition range of the mixture liquid state at T = (278.15, 288.15, 298.15, 308.15, 323.15 and 333.15) K at atm. pressure (0.1 MPa). The densities were also measured for dilute aqueous solutions of N-methylacetamide (from 0.00455-0.05743 mol fractions) at a temperature from 274.15-283.15 K, with an increment of 1 K at atm. pressure, in order to study the effect of N-methylacetamide on the temperature of the maximum water d. These data were later used to calculate the excess molar volumes . VEm., partial molar volumes of water V1 and N-methylacetamide V2, and to obtain the limiting partial molar volumes V∞i and limiting partial molar isobaric expansion of N-methylacetamide E∞P,2. The following volumetric characteristics were then obtained from these values: the shift temperature of the maximum d., Hepler’s constant, the pressure derivative of the second virial coefficient, relative volumetric parameter of hydration. The obtained parameters show the effect of N-methylacetamide on water. The study also included a comparison of these volumetric characteristics for several aqueous solutions of amides: acetamide, urea and N-methylurea. The paper also presents a comparison of these parameters at the changes in the structure of amide mols.

Journal of Chemical Thermodynamics published new progress about Density. 598-50-5 belongs to class isoquinoline, name is 1-Methylurea, and the molecular formula is C2H6N2O, Synthetic Route of 598-50-5.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Moschet, Christoph published the artcileEvaluation of in-situ calibration of Chemcatcher passive samplers for 322 micropollutants in agricultural and urban affected rivers, HPLC of Formula: 117-96-4, the main research area is agricultural urban river water micropollutant chemcatcher passive sampler caliberation; Liquid chromatography high resolution mass spectrometry; Monitoring; Pesticides; Pharmaceuticals; Styrenedivinylbenzene; Surface water.

In a large field study, the in-situ calibration of the Chemcatcher passive sampler – styrenedivinylbenzene (SDB) covered by a polyether sulfone (PES) membrane – was evaluated for 322 polar organic micropollutants. Five rivers with different agricultural and urban influences were monitored from March to July 2012 with two methods (i) two-week time-proportional composite water samples and (ii) two-week passive sampler deployment. All substances – from different substance classes with logKow -3 to 5, and neutral, anionic, cationic, and zwitterionic species – were analyzed by liquid-chromatog. high-resolution tandem mass spectrometry. This study showed that SDB passive samplers are well-suited for the qual. screening of polar micropollutants because the number of detected substances was similar (204 for SDB samples vs. 207 for composite water samples), limits of quantification were comparable (median: 1.3 ng/L vs. 1.6 ng/L), and the handling in the field and laboratory is fast and easy. The determination of in-situ calibrated sampling rates (field Rs) was possible for 88 compounds where the R2 from the regression (water concentration vs. sampled mass on SDB disk) was >0.75. Substances with moderately fluctuating river concentrations such as pharmaceuticals showed much better correlations than substances with highly fluctuating concentrations such as pesticides (R2 > 0.75 for 93% and 60% of the investigated substances, resp.). Flow velocity (0.05-0.8 m/s) and temperature (5-20 °C) did not have an evident effect on the field Rs. It was observed that ionic species had significantly lower field Rs than neutral species. Due to the complexity of the different transport processes, a correlation between determined field Rs and logDow could only predict Rs with large uncertainties. We conclude that only substances with relatively constant river concentrations can be quantified accurately in the field by passive sampling if substance-specific Rs are determined For that purpose, the proposed in-situ calibration is a very robust method and the substance specific Rs can be used in future monitoring studies in rivers with similar environmental conditions (i.e., flow velocity, temperature, pH).

Water Research published new progress about Density. 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, HPLC of Formula: 117-96-4.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Sjerps, Rosa M. A. published the artcileProjected impact of climate change and chemical emissions on the water quality of the European rivers Rhine and Meuse: A drinking water perspective, Safety of Diatrizoic Acid, the main research area is climate change wastewater river drinking water pollution.

Low river discharges of the rivers Rhine and Meuse are expected to occur more often and more prolonged in a changing climate. During these dry periods the dilution of point sources such as sewage effluents is reduced leading to a decline in chem. water quality. This study projects chem. water quality of the rivers Rhine and Meuse in the year 2050, based on projections of chem. emissions and two climate scenarios: moderate and fast climate change. It focuses on specific compounds known to be relevant to drinking water production, i.e. four pharmaceuticals, a herbicide and its metabolite and an artificial sweetener. Hydrol. variability, climate change, and increased emission show a significant influence on the water quality in the Rhine and Meuse. The combined effect of changing future emissions of these compounds and reduced dilution due to climate change has leaded to increasing (peak) concentrations in the river water by a factor of two to four. Current water treatment efficiencies in the Netherlands are not sufficient to reduce these projected concentrations in drinking water produced from surface water below precautionary water target values. If future emissions are not sufficiently reduced or treatment efficiencies are not improved, these compounds will increasingly be found in drinking water, albeit at levels which pose no threat to human health.

Science of the Total Environment published new progress about Climate. 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Safety of Diatrizoic Acid.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Niu, Haoxin published the artcilePhosphorus-Free Vanillin-Derived Intrinsically Flame-Retardant Epoxy Thermoset with Extremely Low Heat Release Rate and Smoke Emission, Formula: C2H5N5, the main research area is vanillin intrinsically flame retardant epoxy thermoset.

Recently, the development of bio-based intrinsically flame-retardant epoxy thermosets has attracted increasing interest for the replacement of petroleum-based epoxy thermosets in fields that demand high anti-flammability. In this work, we synthesized a Schiff base triazole-containing epoxy monomer (Triazole-VA-EP) using vanillin (from a renewable source) and 3,5-diamino-1,2,4-triazole. The mol. structure of Triazole-VA-EP was confirmed by the proton and carbon NMR. The Triazole-VA-EP monomer was cured by 4,4′-diaminodiphenylmethane (DDM) to obtain a bio-based epoxy thermoset, with a petroleum-based diglycidyl ether of bisphenol A (DGEBA) cured by DDM as a contrastive sample. The cured Triazole-VA-EP/DDM product displayed higher tensile strength and glass transition temperature than the cured DGEBA/DDM system. The cured Triazole-VA-EP/DDM product showed an outstanding intrinsic flame resistance, with a relatively high limited oxygen index (LOI) value of 39.5% and UL-94 V-0 rating, whereas the cured DGEBA/DDM system displayed a low LOI value of 23.5% and no rating in the UL-94 vertical burning measurement. Furthermore, the cured Triazole-VA-EP/DDM system exhibited 82.3, 52.8, and 71.7% decline in peak heat release rate (199.6 vs. 1125.2 kW/m2), total heat release (47.04 vs. 99.73 MJ/m2), and total smoke production (5.70 vs. 20.12 m2), resp., compared to the cured DGEBA/DDM system. The super anti-flammability of the cured Triazole-VA-EP/DDM system was attributed to its excellent charring ability, which not only cut off the fuel supply by reducing the amount of thermal decomposition volatiles but also served as a barrier to retard the heat release and smoke emission. This work provides a new strategy to synthesize a bio-based fire-safe epoxy monomer by Schiff base reaction without using phosphorus-containing compounds

ACS Sustainable Chemistry & Engineering published new progress about Biomass. 1455-77-2 belongs to class isoquinoline, name is 3,5-Diamino-1,2,4-triazole, and the molecular formula is C2H5N5, Formula: C2H5N5.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Meinel, F. published the artcilePilot-scale study of powdered activated carbon recirculation for micropollutant removal, Safety of Diatrizoic Acid, the main research area is diclofenac removal efficiency powd activated carbon wastewater treatment.

Adsorption onto powd. activated carbon (PAC) is a promising technique for the removal of organic micropollutants (OMPs) from treated wastewater. To enhance the adsorption efficiency, PAC is recycled back into the adsorption stage. This technique was examined in pilot scale in comparison to a reference without recirculation. Coagulation with Fe3+ was carried out simultaneously to adsorption. Extensive OMP measurements showed that recirculation significantly increased OMP eliminations. Thus, significant PAC savings were feasible. The PAC concentration in the contact reactor proved to be an important operating parameter that can be surrogated by the easily measurable total suspended solids (TSS) concentration OMP eliminations increased with increasing TSS concentrations At 20 mg PAC L-1 and 2.8 g TSS L-1 in the contact reactor, well-adsorbable carbamazepine was eliminated by 97%, moderately adsorbable diclofenac was eliminated by 92% and poorly-adsorbable acesulfame was eliminated by 54% in comparison to 49%, 35% and 18%, resp., without recirculation. The recirculation system represents an efficient technique, as the PAC’s adsorption capacity is practically completely used. Small PAC dosages yield high OMP eliminations. Poorly-adsorbable gabapentin was eliminated to an unexpectedly high degree. A laboratory-scale biomass inhibition study showed that aerobic biodegradation removed gabapentin in addition to adsorption.

Water Science and Technology published new progress about Biomass. 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Safety of Diatrizoic Acid.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Li, Wen published the artcileAnalysis of volatile compounds of Lentinula edodes grown in different culture substrate formulations, HPLC of Formula: 21834-92-4, the main research area is Lentinula volatile compound culture substrate formulation; (E)-2-nonenal (PubChem CID: 5283335); 1-Octen-3-ol (PubChem CID: 18827); 1-Octen-3-one (PubChem CID: 61346); 1-Propanethiol (PubChem CID: 7848); 2-Methylbutanal (PubChem CID: 7284); 3-Methylbutanal (PubChem CID: 11552); Dimethyl disulfide (PubChem CID: 12232); Enzyme activity; Gene expression; Hexanal (PubChem CID: 6184); Lentinula edodes; Odor activity value; Volatile compound.

Volatile compounds of Lentinula edodes grown in different culture substrate (CS) formulations were analyzed to reveal (i) the relationship between volatile compound production and CS formulations, (ii) the contribution of volatile compounds to L. edodes flavor, (iii) the activities of LOX and γ-GGT enzymes, (iv) γ-GGT gene expression, and (v) the correlation between enzyme activity and volatile compound production Our results showed that 82 kinds of volatile compounds were analyzed; 25 volatile compounds were considered key flavor components, and sulfur containing compounds, eight-carbon compounds, and aldehyde compounds also had great contributions to mushroom flavor. Bagasse could be used as a partial substitute for sawdust as a carbon source. LOX and γ-GGT activities showed a weak correlation with the volatile end products. The results indicated that the mechanisms by which CS formulations influence volatile compounds production were complex.

Food Research International published new progress about Bagasse. 21834-92-4 belongs to class isoquinoline, name is 5-Methyl-2-phenylhex-2-enal, and the molecular formula is C13H16O, HPLC of Formula: 21834-92-4.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Miyazaki, Hiroshi published the artcileDevelopment of a chromophore-solid phase peptide reaction assay (C-SPRA) for assessing skin sensitization in vitro, Application of 5-Methyl-2-phenylhex-2-enal, the main research area is chromophore solid phase peptide skin sensitization.

The authors developed an in vitro chromophore-solid phase peptide reaction assay (C-SPRA) using microbead-immobilized peptides and chromophores. Peptide-resins (microbeads) reacted with 14 representative chems. to demonstrate the test′s capacity to predict skin sensitization. C-SPRA enables accurate and high-throughput assessments of various chems., including poorly water-soluble sensitizers that are regarded as weakly potent by other methods.

Analyst (Cambridge, United Kingdom) published new progress about Allergy. 21834-92-4 belongs to class isoquinoline, name is 5-Methyl-2-phenylhex-2-enal, and the molecular formula is C13H16O, Application of 5-Methyl-2-phenylhex-2-enal.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Natsch, Andreas published the artcileDeriving a no expected sensitization induction level for fragrance ingredients without animal testing: an integrated approach applied to specific case studies, Recommanded Product: 2-Methyl-3-(3,4-methylenedioxyphenyl)propionaldehyde, the main research area is fragrance ingredient sensitization complimentary alternative testing risk assessment.

Cosmetic regulations prohibit animal testing for the purpose of safety assessment and recent registration, evaluation and authorization of chems. guidance states that the local lymph node assay (LLNA) in mice shall only be conducted if in vitro data cannot give sufficient information for classification and labeling. However, Quant. Risk Assessment for fragrance ingredients requires an NESIL (no expected sensitization induction level), a dose not expected to cause induction of skin sensitization in humans. In absence of human data, this is derived from the LLNA and it remains a key challenge for risk assessors to derive this value from nonanimal data. Here we present a workflow using structural information, reactivity data and KeratinoSens results to predict an LLNA result as a point of departure. Specific addnl. tests (metabolic activation, complementary reactivity tests) are applied in selected cases depending on the chem. domain of a mol. Finally, in vitro and in vivo data on close analogs are used to estimate uncertainty of the prediction in the specific chem. domain. This approach was applied to three mols. which were subsequently tested in the LLNA and 22 mols. with available and sometimes discordant human and LLNA data. Four addnl. case studies illustrate how this approach is being applied to recently developed mols. in the absence of animal data. Estimation of uncertainty and how this can be applied to determine a final NESIL for risk assessment is discussed. We conclude that, in the data-rich domain of fragrance ingredients, sensitization risk assessment without animal testing is possible in most cases by this integrated approach.

Toxicological Sciences published new progress about Allergy. 1205-17-0 belongs to class isoquinoline, name is 2-Methyl-3-(3,4-methylenedioxyphenyl)propionaldehyde, and the molecular formula is C11H12O3, Recommanded Product: 2-Methyl-3-(3,4-methylenedioxyphenyl)propionaldehyde.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Asturiol, D. published the artcileConsensus of classification trees for skin sensitization hazard prediction, Category: isoquinoline, the main research area is consensus classification tree skin sensitization hazard; Decision tree; In silico; In vitro; Prediction; QSAR; Skin sensitisation.

Since March 2013, it is no longer possible to market in the European Union (EU) cosmetics containing new ingredients tested on animals. Although several in silico alternatives are available and achievements have been made in the development and regulatory adoption of skin sensitization non-animal tests, there is not yet a generally accepted approach for skin sensitization assessment that would fully substitute the need for animal testing. The aim of this work was to build a defined approach (i.e. a predictive model based on readouts from various information sources that uses a fixed procedure for generating a prediction) for skin sensitization hazard prediction (sensitizer/non-sensitizer) using Local Lymph Node Assay (LLNA) results as reference classifications. To derive the model, we built a dataset with high quality data from in chemico (DPRA) and in vitro (KeratinoSens and h-CLAT) methods, and it was complemented with predictions from several software packages. The modeling exercise showed that skin sensitization hazard was better predicted by classification trees based on in silico predictions. The defined approach consists of a consensus of two classification trees that are based on descriptors that account for protein reactivity and structural features. The model showed an accuracy of 0.93, sensitivity of 0.98, and specificity of 0.85 for 269 chems. In addition, the defined approach provides a measure of confidence associated to the prediction.

Toxicology In Vitro published new progress about Allergy. 21834-92-4 belongs to class isoquinoline, name is 5-Methyl-2-phenylhex-2-enal, and the molecular formula is C13H16O, Category: isoquinoline.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Rudmann, Daniel published the artcileUsing Deep Learning Artificial Intelligence Algorithms to Verify N-Nitroso-N-Methylurea and Urethane Positive Control Proliferative Changes in Tg-RasH2 Mouse Carcinogenicity Studies, Application of 1-Methylurea, the main research area is nitrosomethylurea urethane TgRasH carcinogenicity deep learning artificial intelligence algorithm; Tg-rasH2; artificial intelligence; carcinogenicity; convolutional neural network; deep learning; safety assessment.

In Tg-rasH2 carcinogenicity mouse models, a pos. control group is treated with a carcinogen such as urethane or N-nitroso-N-methylurea to test study validity based on the presence of the expected proliferative lesions in the transgenic mice. We hypothesized that artificial intelligence-based deep learning (DL) could provide decision support for the toxicol. pathologist by screening for the proliferative changes, verifying the expected pattern for the pos. control groups. Whole slide images (WSIs) of the lungs, thymus, and stomach from pos. control groups were used for supervised training of a convolutional neural network (CNN). A single pathologist annotated WSIs of normal and abnormal tissue regions for training the CNN-based supervised classifier using INHAND criteria. The algorithm was evaluated using a subset of tissue regions that were not used for training and then addnl. tissues were evaluated blindly by 2 independent pathologists. A binary output (proliferative classes present or not) from the pathologists was compared to that of the CNN classifier. The CNN model grouped proliferative lesion pos. and neg. animals at high concordance with the pathologists. This process simulated a workflow for review of these studies, whereby a DL algorithm could provide decision support for the pathologists in a nonclin. study.

Toxicologic Pathology published new progress about Adenoma. 598-50-5 belongs to class isoquinoline, name is 1-Methylurea, and the molecular formula is C2H6N2O, Application of 1-Methylurea.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem