In vitro to in vivo extrapolation of biotransformation rates for assessing bioaccumulation of hydrophobic organic chemicals in mammals.
Sign Up to like & getrecommendations! Published in 2017 at "Environmental toxicology and chemistry"
DOI: 10.1002/etc.3718
Abstract: Incorporating biotransformation in bioaccumulation assessments of hydrophobic chemicals in both aquatic and terrestrial organisms in a simple, rapid, and cost-effective manner is urgently needed to improve bioaccumulation assessments of potentially bioaccumulative substances. One approach to… read more here.
Keywords: rate constants; extrapolation; biotransformation; hydrophobic ... See more keywords
Mechanism and rate constants of the CH2 + CH2CO reactions in triplet and singlet states: A theoretical study
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25613
Abstract: Ab initio and density functional CCSD(T)‐F12/cc‐pVQZ‐f12//B2PLYPD3/6‐311G** calculations have been performed to unravel the reaction mechanism of triplet and singlet methylene CH2 with ketene CH2CO. The computed potential energy diagrams and molecular properties have been then… read more here.
Keywords: reaction; triplet singlet; rate constants; mechanism ... See more keywords
18F‐fluoromisonidazole uptake in advanced stage non‐small cell lung cancer: A voxel‐by‐voxel PET kinetics study
Sign Up to like & getrecommendations! Published in 2017 at "Medical Physics"
DOI: 10.1002/mp.12416
Abstract: Purpose The aim of this study was to determine the relative abilities of compartment models to describe time‐courses of 18F‐fluoromisonidazole (FMISO) uptake in tumor voxels of patients with non‐small cell lung cancer (NSCLC) imaged using… read more here.
Keywords: rate constants; study; voxel; model ... See more keywords
Modeling the pH and temperature dependence of aqueousphase hydroxyl radical reaction rate constants of organic micropollutants using QSPR approach
Sign Up to like & getrecommendations! Published in 2017 at "Environmental Science and Pollution Research"
DOI: 10.1007/s11356-017-0161-5
Abstract: Designing of advanced oxidation process (AOP) requires knowledge of the aqueous phase hydroxyl radical (●OH) reactions rate constants (kOH), which are strictly dependent upon the pH and temperature of the medium. In this study, pH-… read more here.
Keywords: temperature; rate constants; hydroxyl radical; reaction rate ... See more keywords
Multi-target QSPR modeling for simultaneous prediction of multiple gas-phase kinetic rate constants of diverse chemicals
Sign Up to like & getrecommendations! Published in 2017 at "Atmospheric Environment"
DOI: 10.1016/j.atmosenv.2017.11.028
Abstract: Abstract The reactions of molecular ozone (O3), hydroxyl (•OH) and nitrate (NO3) radicals are among the major pathways of removal of volatile organic compounds (VOCs) in the atmospheric environment. The gas-phase kinetic rate constants (kO3,… read more here.
Keywords: rate constants; rate; kinetic rate; target qspr ... See more keywords
Kinetics of hydrogen abstraction from CH3SH by OH radicals: An ab initio RRKM-based master equation study
Sign Up to like & getrecommendations! Published in 2020 at "Atmospheric Environment"
DOI: 10.1016/j.atmosenv.2020.117833
Abstract: Abstract This work presents the mechanism and chemical kinetics for the CH3SH + OH reaction in a broad condition range (200–2000 K & 0.76–760,000 Torr) using the CCSD(T)/aug-cc-pV(T,Q)Z//M06-2X/aug-cc-pV(T+d)Z and Rice–Ramsperger–Kassel–Marcus based master equation (RRKM-ME) calculations. The treatments of… read more here.
Keywords: master equation; rate constants; based master;
Scaling of lignin monomer hydrogenation, hydrodeoxygenation and hydrocracking reaction micro-kinetics over solid metal/acid catalysts to aromatic oligomers
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Engineering Journal"
DOI: 10.1016/j.cej.2020.125712
Abstract: Abstract A bottom-up approach was formulated and used as a strategy in our work to systematically investigate the removal of lignin functionalities and the hydrogenolysis of the typical bonds relevant for lignin. In the previous… read more here.
Keywords: active sites; hydrogenation; scaling lignin; rate constants ... See more keywords
Ozonation of norfloxacin and levofloxacin in water: Specific reaction rate constants and defluorination reaction.
Sign Up to like & getrecommendations! Published in 2018 at "Chemosphere"
DOI: 10.1016/j.chemosphere.2017.12.079
Abstract: The degradation kinetics and mechanism of two typical fluoroquinolones (FQs), norfloxacin (NF) and levofloxacin (LOF), by ozone in water were investigated. Semi-continuous mode and competition kinetics mode experiments were conducted to determine the reaction rate… read more here.
Keywords: defluorination; rate constants; ozonation; reaction rate ... See more keywords
Combustion of rocket-grade kerosene droplets loaded with graphene nanoplatelets—A search for reasons behind optimum mass loadings
Sign Up to like & getrecommendations! Published in 2019 at "Combustion and Flame"
DOI: 10.1016/j.combustflame.2019.01.030
Abstract: Abstract Nanofluid-type fuels formulated by mixing minute quantities of graphene nanoplatelets (GNPs) with Isrosene, a refined form of kerosene utilized in semi-cryogenic engines by the Indian Space Research Organization (ISRO), were found to improve the… read more here.
Keywords: burning rate; mass loading; graphene nanoplatelets; rate constants ... See more keywords
Estimation of the racemization rate constants for α-amino acids using Density Functional Theory
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2017.01.034
Abstract: Abstract This research shows that the Gibbs free energy, which is calculated by Density Functional Theory (DFT), largely deviates from the experimental value, but is proportional to the experimental value. Moreover, the slope and intercept… read more here.
Keywords: racemization rate; density functional; rate constants; amino acids ... See more keywords
Comments on “Theoretical investigation on H abstraction reaction mechanisms and rate constants of sevoflurane with the OH radical” [Chem. Phys. Lett. 692 (2018) 345–352]
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.02.044
Abstract: Abstract This short communication discusses the role of the newly-found lowest-lying structures of the transition states (∼3.0 kcal/mol lower than those previously reported by Ren et al. (2018), together with the inclusion of the hindered internal… read more here.
Keywords: comments theoretical; rate constants; theoretical investigation; abstraction ... See more keywords