Category: 191-07-1

Naydenova, St. published the artcileAtmospheric levels, distribution, sources, correlation with meteorological parameters and other pollutants and health risk of PAHs bound in PM_2.5 and PM₁₀ in Burgas, Bulgaria – a case study, Name: Coronene, the publication is Journal of Environmental Science and Health, Part A: Toxic/Hazardous Substances & Environmental Engineering (2022), 57(4), 306-317, database is CAplus and MEDLINE.

The quality of atm. air of Burgas city, Bulgaria was analyzed in relation to PAHs in two particulate matter fractions – 2.5¦Ìm and 10¦Ìm. It was found that PAHs registered in PM₁₀ represent entirely the ones registered in PM_2.5 – an indication that the particulate PAHs in ambient air of Burgas for the sampling period are associated with the fine PM fraction. The PAH compounds with highest concentrations are mainly associated with coal combustion, diesel and gasoline vehicle and biomass burning, which is further confirmed by the calculated diagnostic ratios. The combustion-derived PAHs represent on average 86.6 ¡À 2.8% of total PAHs concentration The linear regression anal. showed strong and statistically meaningful correlations between PM fractions and PAHs indicating the influence of similar local events and emission sources of pollution. PM_2.5 or PM₁₀ relationships with PAHs were significant but lower correlation coefficients were observed for low-mol. weight (LMW) PAHs in comparison to middle-mol. weight (MMW) and higher-mol. weight (HMW) PAHs, due to their lower presence in particulates and higher partition in gaseous atm. phase. Further significant correlations were found with wind speed, solar radiation and atm. pressure as well as NO₂ and O₃ ambient concentration The calculated excess cancer risks are twice as much as acceptable limit.

Journal of Environmental Science and Health, Part A: Toxic/Hazardous Substances & Environmental Engineering published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Name: Coronene.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Mateus-Fontecha, Lady published the artcileUnderstanding aerosol composition in a tropical inter-Andean valley impacted by agro-industrial and urban emissions, Safety of Coronene, the publication is Atmospheric Chemistry and Physics (2022), 22(13), 8473-8495, database is CAplus.

Agro-industrial areas are frequently affected by various sources of atm. pollutants that have a neg. impact on public health and ecosystems. However, air quality in these areas is infrequently monitored because of their smaller population compared to large cities, especially in developing countries. The Cauca River valley (CRV) is an agro-industrial region in southwestern Colombia, where a large fraction of the area is devoted to sugarcane and livestock production The CRV is also affected by road traffic and industrial emissions. This study aims to elucidate the chem. composition of particulate matter fine mode (PM_2.5) and to identify the main pollutant sources before source attribution. A sampling campaign was carried out at a representative site in the CRV region, where daily averaged mass concentrations of PM_2.5 and the concentrations of water-soluble ions, trace metals, organic and elemental carbon, and various fractions of organic compounds (carbohydrates, n alkanes, and polycyclic aromatic hydrocarbons – PAHs) were measured. The mean PM_2.5 was 14.4 ¡À 4.4¦Ìg m^-3, and the most abundant constituent was organic material (52.7% ¡À 18.4%), followed by sulfate (12.7% ¡À 2.8%), and elemental carbon (7.1% ¡À 2.5%), which indicates the presence of secondary aerosol formation and incomplete combustion. Levoglucosan was present in all samples, with a mean concentration of (113.8 ¡À 147.2 ng m^-3), revealing biomass burning as a persistent source. Mass closure using the elemental carbon (EC) tracer method explained 88.4% on PM_2.5, whereas the organic tracer method explained 70.9% of PM_2.5. We attribute this difference to the lack of information of specific organic tracers for some sources, both primary and secondary. Organic material and inorganic ions were the dominant groups of species (79% of PM_2.5). OMprim and OMsec contribute 24.2% and 28.5% to PM_2.5. Inorganic ions as sulfate, nitrate, and ammonia constitute 19.0%, EC 7.1%, dust 3.5%, particle-bounded water (PBW) 5.3%, and trace element oxides (TEOs), 0.9% of PM_2.5. The aerosol was acidic, with a pH of 2.5 ¡À 0.4, mainly because of the abundance of organic and sulfur compounds Diagnostic ratios and tracer concentrations indicate that most PM_2.5 was emitted locally and had contributions of both pyrogenic and petrogenic sources, that biomass burning was ubiquitous during the sampling period and was the main source of PAHs, and that the relatively low PM_2.5 concentrations and mutagenic potentials are consistent with low-intensity, year-long biomass burning (BB) and sugarcane pre-harvest burning in the CRV.

Atmospheric Chemistry and Physics published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Safety of Coronene.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Eriksson, Ulrika published the artcileExamination of aryl hydrocarbon receptor (AhR), estrogenic and anti-androgenic activities, and levels of polyaromatic compounds (PACs) in tire granulates using in vitro bioassays and chemical analysis, Recommanded Product: Coronene, the publication is Chemosphere (2022), 134362, database is CAplus and MEDLINE.

Tire granulates recovered from end-of-life tires contain a complex mixture of chems., amongst them polyaromatic compounds (PACs), of which many are recognized to be toxic and persistent in the environment. Only a few of these PACs are regularly monitored. In this study a combined approach of chem. anal. and a battery of CALUX in vitro bioassays was used to determine PAC concentrations and estrogenic, (anti)-androgenic and aryl hydrocarbon receptor (AhR) activities in tire granulates. Tire granulates from a recycling company was analyzed for PAHs, alkyl-PAHs, oxy-PAHs and heterocyclic PACs (NSO-PACs), in total 85 PACs. The concentrations of PACs were between 42 and 144 mg/kg, with major contribution from PAHs (74-88%) followed by alkyl-PAHs (6.6-20%) and NSO-PACs (1.8-7.0%). The sum of eight priority PAHs were between 2.3 and 8.6 mg/kg, contributing with 4.7-8.2% of ¡ÆPACs. Bioassay anal. showed presence of AhR agonists, estrogen receptor (ER¦Á) agonists, and androgen receptor (AR) antagonists in the tire granulate samples. Only 0.8-2.4% of AhR-mediated activities could be explained by the chem. anal. Benzo[k+j]fluoranthenes, benzo[b]fluoranthene, indeno[1,2,3-cd]pyrene, 2-methylchrysene, and 3-methylchrysene were the major contributors to the AhR-mediated activities. The high contribution (98-99%) of unknown bioactive compounds to the bioassay effects in this study raises concerns and urges for further investigations of toxicants identification and source apportionment.

Chemosphere published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Recommanded Product: Coronene.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Giese, Claudia-Corina published the artcileExperimental and Theoretical Constraints on Amino Acid Formation from PAHs in Asteroidal Settings, Safety of Coronene, the publication is ACS Earth and Space Chemistry (2022), 6(3), 468-481, database is CAplus and MEDLINE.

Amino acids and polycyclic aromatic hydrocarbons (PAHs) belong to the range of organic compounds detected in meteorites. In this study, we tested empirically and theor. if PAHs are precursors for amino acids in carbonaceous chondrites, as previously suggested. We conducted experiments to synthesize amino acids from fluoranthene (PAH), with ammonium bicarbonate as a source for ammonia and carbon dioxide under mimicked asteroidal conditions. In our thermodn. calculations, we extended our anal. to addnl. PAH-amino acid combinations. We explored 36 reactions involving the PAHs naphthalene, anthracene, fluoranthene, pyrene, triphenylene, and coronene and the amino acids glycine, alanine, valine, leucine, phenylalanine, and tyrosine. Our experiments do not show the formation of amino acids, whereas our theor. results hint that PAHs could be precursors of amino acids in carbonaceous chondrites at low temperatures

ACS Earth and Space Chemistry published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Safety of Coronene.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Yu, Linhui published the artcileDisclosing the natures of carbon edges with gradient nanocarbons for electrochemical hydrogen peroxide production, Category: catalysis-chemistry, the publication is Matter (2022), 5(6), 1909-1923, database is CAplus.

Understanding the intrinsic nature of carbon edges toward the electrocatalytic reduction of O₂ to H₂O₂ is challenging due to the inevitable coexistence of edges and heteroatom groups. Herein, ten different gradient nanocarbons with well-defined edge topologies and sizes are used as models to investigate the explicit function of each common edge at a mol. level. We suggest that both armchair and zigzag configurations are pos. in H₂O₂ formation. Direct proportional structure-function relationships between the size/number/areas of edges and the activities are then proposed. Moreover, the dynamic evolution processes and kinetic behaviors of key intermediate products including O₂ (ads) and superoxide anion O₂^-* are monitored with time-resolved IR spectroscopy and simulation calculations Depending on different edge configurations, O₂ (ads) and O₂^-* species show a steep growth trend in the first 7.3 and 10 s and reach equilibrium until 10 and 13.3 s, resp. O₂ (ads) + e^– ¡ú O₂^-* as a possible rate-determining step (RDS) is evidenced by isotopic-labeling studies.

Matter published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C6H8N2, Category: catalysis-chemistry.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Kaiho, Kunio published the artcileVolcanic temperature changes modulated volatile release and climate fluctuations at the end-Triassic mass extinction, Recommanded Product: Coronene, the publication is Earth and Planetary Science Letters (2022), 117364, database is CAplus.

Emplacement of the Central Atlantic Magmatic Province (CAMP) is thought to have triggered global environmental changes and the end-Triassic mass extinction (ETE). However, the mechanisms linking volcanism and environmental change are unclear. Here we provide new insight into these linkages by measuring the abundance of both sedimentary five- to six-ring polycyclic aromatic hydrocarbons (PAHs) and mercury from strata deposited in shallow marine environments across the ETE at the GSSP Kuhjoch section in Austria and St. Audrie’s Bay section in the UK. To contextualize these data, we report results from laboratory experiments measuring the production of SO₂ and CO₂ during heating of limestone and mudstone. ETE sediments record parallel enrichments of mercury and five- to six-ring PAHs, which could have been produced by intrusive magma (mainly sills) and lava flows during the early stage of the CAMP emplacement; these data indicate a direct link between massive gas emission from sill contact metamorphism and the ETE. The fraction of coronene – a highly condensed six-ring PAH that requires greater energy to form compared to smaller PAHs – accumulated in the sediments during these initial volcanic events is low, and it coincides with the terrestrial plant turnover and initial marine extinction. Coronene increases to medium values coinciding with the final marine extinction level. Our heating experiments of typical carbonate and mudstone materials show that relatively low temperature heating (>350¡ãC) by sills releases massive amounts of SO₂ on a 100 yr time scale, whereas higher temperature heating (500-600¡ãC) forms more CO₂ on the same time scale. The combination of our end-Triassic geochem. data and laboratory results implies that low heating by sills caused SO₂-dominated gas emission to the stratosphere and low CO₂ emission, inducing global cooling that could have precipitated the mass extinction. The subsequent increase in coronene content indicates higher volcanic temperature that would have volatilized CO₂ rich gas; the consequence was a switch to greater CO₂ release and long-term (>105 yr) global warming.

Earth and Planetary Science Letters published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Recommanded Product: Coronene.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Khiri, Dorra published the artcileDetailed kinetic study of hydrogen abstraction reactions of triphenylene, benzo[e]pyrene, dibenzo[fg,op]naphtacene, and coronene by H atoms, Recommanded Product: Coronene, the publication is International Journal of Chemical Kinetics (2022), 54(4), 266-276, database is CAplus.

The thermochem. and dynamics of H-abstraction reactions by H atoms have been investigated for large polycyclic aromatic hydrocarbons (PAHs) including triphenylene, benzo[e]pyrene, dibenzo[fg,op]naphtacene, and coronene using high-level ab initio methods, UCCSD(T)-F12. Highly accurate ground-state potential energy surfaces were obtained and used to compute reliable kinetic data. The structures and vibrational frequencies of all species involved in these reactions have been calculated using the CAM-B3LYP/6-311++G(d,p) level of theory. The thermodn. and kinetic properties have been computed at both used levels of theories. For each type of site, the rate constants were calculated in the 500-2500 K temperature range. The results demonstrate that the overall rate constants of H-abstraction reactions from PAHs with H atoms are not sensitive to the PAHs and their structures. An overall rate constant expression for these processes regardless of the size and structure of the PAH considered is proposed: k(T) = 5.53 x 10⁷ x T^2.19exp(58.09(kJ mol^-1)/RT).

International Journal of Chemical Kinetics published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Recommanded Product: Coronene.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

James, Anto published the artcileModeling the Adsorption of Polycyclic Aromatic Hydrocarbons on Graphynes: An Improved Lennard-Jones Formulation, Quality Control of 191-07-1, the publication is Journal of Physical Chemistry A (2022), 126(22), 3472-3485, database is CAplus and MEDLINE.

Research on the development of theor. methodologies for modeling noncovalent interactions governing the adsorption of polycyclic aromatic hydrocarbons (PAHs) on graphene and other two-dimensional materials is being intensely pursued in recent times. Highly accurate empirical potentials have emerged as a viable alternative to first-principles calculations for performing large-scale simulations. Herein, we report exploration of the potential energy surfaces for the adsorption of cata-condensed and peri-condensed PAHs on graphynes (GYs) using the improved Lennard-Jones (ILJ) potential. Initially, the ILJ potential is parametrized against benchmark electronic structure calculations performed on a selected set of PAH-GY complexes using dispersion-corrected d. functional theory. The accuracy of the parametrization scheme is then assessed by a comparison of the adsorption features predicted from the ILJ potential with those computed using electronic structure calculations The potential energy profiles as well as the single point energy calculations and geometry reoptimizations performed on the min.-energy configurations predicted by the ILJ potential for a broader range of PAH-GY complexes provided a validation of the parametrization scheme. Finally, by an extrapolation of the PAH adsorption energies on various GYs, we estimated the interlayer cohesion energies for the van der Waals bilayer heterostructures of GYs with graphene to be in the range of 25-50 meV/atom.

Journal of Physical Chemistry A published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Quality Control of 191-07-1.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Klingberg, Jenny published the artcilePolycyclic aromatic hydrocarbon (PAH) accumulation in Quercus palustris and Pinus nigra in the urban landscape of Gothenburg, Sweden, Application In Synthesis of 191-07-1, the publication is Science of the Total Environment (2022), 150163, database is CAplus and MEDLINE.

Trees have the potential to improve urban air quality as leaves and needles capture air pollutants from the air, but further empirical data was requested to quantify these effects. We measured the concentration of 32 polycyclic aromatic hydrocarbons (PAHs) in leaves of pin oak (Quercus palustris) and needles of black pine (Pinus nigra) in the City of Gothenburg, Sweden, during the summer of 2018. Oak leaves were collected twice (June, Sept.), while one-year-old (C + 1) and three-year-old (C + 3) pine needles were sampled in June to study the temporal development of leaf/needle PAH concentrations Specific leaf area (SLA) was estimated, which permitted calculation of leaf/needle area-based PAH content that were compared with the mass-based concentration In addition, the air concentration of PAHs and NO₂ was measured using passive samplers. There was a strong correlation between air concentrations of PAH and NO₂, indicating that the pollutants to a large degree originate from the same sources. In the oak leaves there was a significant decrease in low mol. mass PAHs (L-PAH, mainly gaseous) between June and Sept., but a significant increase in high mol. mass PAHs (H-PAH, mainly particle-bound). There was a strong correlation between L-PAH concentration in leaves and in air indicating an influence of equilibrium processes between ambient air and leaf. In the pine needles, there was a significant increase of both L-PAH and H-PAH in three-year-old needles compared to one-year-old needles. Pine was superior to oak in accumulating PAHs from the air, especially for L-PAHs when comparing area-based content. However, H-PAH concentrations were higher in oak leaves compared to pine needles on a leaf mass basis, emphasizing the importance of how concentrations are expressed. The results from this study can contribute to the development of urban planning strategies regarding the effect of vegetation on air quality.

Science of the Total Environment published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Application In Synthesis of 191-07-1.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Sheena Mary, Y. published the artcileUnderstanding reactivity of a triazole derivative and its interaction with graphene and doped/undoped-coronene-a DFT study, Recommanded Product: Coronene, the publication is Journal of Biomolecular Structure and Dynamics (2022), 40(5), 2316-2326, database is CAplus and MEDLINE.

In the present study, 4-[(E)-(2-chorobenzylidene)amino]-3-(2-chlorobenzyl)-1H-1,2,4-triazole-5(4H)-thione (CAC) was characterized by spectroscopic investigations. The complete vibrational assignments of frequencies based on PED anal. was determined by DFT through ¦ØB97X-D method with the level of 6-31g(d) basis and compared with exptl. values. Recently nanocluster based drug delivery systems have become the most skilful to study. Interaction mechanism of CAC over coronene (G), doped CAC-G-X (X = B/N/P) and with graphene were investigated. Variations in chem. descriptors are also noted to understand sensing property of CAC mol.-nanoclusters. The anal. of different properties demonstrates enhancement effect which makes it significant in detecting CAC in other products. Mol. electrostatic potential energy surface was employed to investigate the most reactive sites. Besides to gain better insight on structural features, HOMO-LUMO band gap energy and other chem. parameters was obtained. The anticancer activity of CAC against various inhibitors for different protein targets (4AT9, 6NE5, 5ZBQ, and 3A43) was studied using mol. docking.

Journal of Biomolecular Structure and Dynamics published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C6H12N2O, Recommanded Product: Coronene.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia