Matches in SemOpenAlex for { <https://semopenalex.org/work/W4367309405> ?p ?o ?g. }
- W4367309405 endingPage "7788" @default.
- W4367309405 startingPage "7777" @default.
- W4367309405 abstract "Polybrominated dibenzofurans (PBDFs) are characteristic dioxin-like products of polybrominated diphenyl ether (PBDE) photolysis. In this study, competition mechanisms of radical-based cyclization and hydrogen abstraction reactions are proposed in PBDF formation. Commonly, the ortho C–Br bond dissociation during photolysis generates aryl radicals, which undergo intramolecular cyclization to form PBDFs or hydrogen abstraction with hydrogen donors (such as organic solvents and water) to form lower brominated PBDEs. By using 2,4,4′-tribromodiphenyl ether (BDE-28) as the model reactant, the experimental PBDF formation ratios in various solutions are explained quantitatively by the calculated rate constants of cyclization and hydrogen abstraction reactions using the density functional theory (DFT) method. The solvent effect of pure and mixed solvents on PBDF formation is illustrated successfully. The structure-related hydrogen donation ability for hydrogen abstraction controls the bias of competition reactions and influences PBDF formation. Water resulted to be the most significant generation of PBDFs. Fulvic and humic acid display higher hydrogen donation ability than small-molecule organics due to the partitioning effect in aqueous solution. Quantitative structure–activity relationship (QSAR) models of the calculated rate constants for 512 cyclization and 319 hydrogen abstraction reactions using 189 PBDEs as the initial reactants in water are established, revealing the high risk of PBDF formation in aqueous solution." @default.
- W4367309405 created "2023-04-29" @default.
- W4367309405 creator A5003975223 @default.
- W4367309405 creator A5035521008 @default.
- W4367309405 creator A5040091210 @default.
- W4367309405 creator A5043992752 @default.
- W4367309405 creator A5056774919 @default.
- W4367309405 creator A5065130468 @default.
- W4367309405 creator A5070812231 @default.
- W4367309405 creator A5073972627 @default.
- W4367309405 creator A5089507578 @default.
- W4367309405 creator A5091878678 @default.
- W4367309405 date "2023-04-28" @default.
- W4367309405 modified "2023-10-06" @default.
- W4367309405 title "Hydrogen-Donor-Controlled Polybrominated Dibenzofuran (PBDF) Formation from Polybrominated Diphenyl Ether (PBDE) Photolysis in Solutions: Competition Mechanisms of Radical-Based Cyclization and Hydrogen Abstraction Reactions" @default.
- W4367309405 cites W1031578623 @default.
- W4367309405 cites W1203491238 @default.
- W4367309405 cites W1977017738 @default.
- W4367309405 cites W1988091937 @default.
- W4367309405 cites W1988175599 @default.
- W4367309405 cites W1994618103 @default.
- W4367309405 cites W1997628620 @default.
- W4367309405 cites W2000334900 @default.
- W4367309405 cites W2004247744 @default.
- W4367309405 cites W2009738521 @default.
- W4367309405 cites W2011215428 @default.
- W4367309405 cites W2012179564 @default.
- W4367309405 cites W2016600667 @default.
- W4367309405 cites W2035551521 @default.
- W4367309405 cites W2040690802 @default.
- W4367309405 cites W2045838259 @default.
- W4367309405 cites W2056050332 @default.
- W4367309405 cites W2058210956 @default.
- W4367309405 cites W2080985187 @default.
- W4367309405 cites W2092157292 @default.
- W4367309405 cites W2109890295 @default.
- W4367309405 cites W2111705896 @default.
- W4367309405 cites W2132525235 @default.
- W4367309405 cites W2150697053 @default.
- W4367309405 cites W2160798190 @default.
- W4367309405 cites W2171268876 @default.
- W4367309405 cites W2193256054 @default.
- W4367309405 cites W2298114204 @default.
- W4367309405 cites W2314727609 @default.
- W4367309405 cites W2317324939 @default.
- W4367309405 cites W2320534486 @default.
- W4367309405 cites W2323805445 @default.
- W4367309405 cites W2329901580 @default.
- W4367309405 cites W2332616861 @default.
- W4367309405 cites W2400349079 @default.
- W4367309405 cites W2521273518 @default.
- W4367309405 cites W2606754349 @default.
- W4367309405 cites W2613568504 @default.
- W4367309405 cites W2769154904 @default.
- W4367309405 cites W2777888238 @default.
- W4367309405 cites W2786152615 @default.
- W4367309405 cites W2800596285 @default.
- W4367309405 cites W2915407817 @default.
- W4367309405 cites W2945875354 @default.
- W4367309405 cites W2955742385 @default.
- W4367309405 cites W3058919814 @default.
- W4367309405 cites W3069274510 @default.
- W4367309405 cites W3088743352 @default.
- W4367309405 cites W3134560585 @default.
- W4367309405 cites W3140615080 @default.
- W4367309405 cites W3183733433 @default.
- W4367309405 cites W4220694746 @default.
- W4367309405 cites W4281262410 @default.
- W4367309405 doi "https://doi.org/10.1021/acs.est.2c08003" @default.
- W4367309405 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37115742" @default.
- W4367309405 hasPublicationYear "2023" @default.
- W4367309405 type Work @default.
- W4367309405 citedByCount "0" @default.
- W4367309405 crossrefType "journal-article" @default.
- W4367309405 hasAuthorship W4367309405A5003975223 @default.
- W4367309405 hasAuthorship W4367309405A5035521008 @default.
- W4367309405 hasAuthorship W4367309405A5040091210 @default.
- W4367309405 hasAuthorship W4367309405A5043992752 @default.
- W4367309405 hasAuthorship W4367309405A5056774919 @default.
- W4367309405 hasAuthorship W4367309405A5065130468 @default.
- W4367309405 hasAuthorship W4367309405A5070812231 @default.
- W4367309405 hasAuthorship W4367309405A5073972627 @default.
- W4367309405 hasAuthorship W4367309405A5089507578 @default.
- W4367309405 hasAuthorship W4367309405A5091878678 @default.
- W4367309405 hasConcept C121332964 @default.
- W4367309405 hasConcept C139066938 @default.
- W4367309405 hasConcept C148898269 @default.
- W4367309405 hasConcept C178790620 @default.
- W4367309405 hasConcept C184651966 @default.
- W4367309405 hasConcept C185592680 @default.
- W4367309405 hasConcept C2777691172 @default.
- W4367309405 hasConcept C2778092639 @default.
- W4367309405 hasConcept C2779533485 @default.
- W4367309405 hasConcept C2780407432 @default.
- W4367309405 hasConcept C2780990795 @default.
- W4367309405 hasConcept C512968161 @default.
- W4367309405 hasConcept C54582936 @default.
- W4367309405 hasConcept C62520636 @default.