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• W4306173826 endingPage "139648" @default.
• W4306173826 startingPage "139648" @default.
• W4306173826 abstract "• The mechanism of the AOP of hydroxycoumarin derivatives was investigated. • QM-ORSA protocol was applied. • The overall rate constants and half-life were calculated. • The acute and chronic toxicity on aquatic organisams were calculated. The mechanism of Advanced Oxidation Process (AOP) of hydroxycoumarins (4,7-dihydroxycoumarin ( 4,7-DHC ) and 7-hydroxycoumarin ( 7-HC )) in the presence of hydroxyl radical (HO • ) in the aqueous solution, has been analyzed using sophisticated experimental (EPR spectroscopy) and theoretical ( Quantum Mechanics-based test for Overall free Radical Scavenging Activity ( QM-ORSA )) methods. The effect of pH values of the medium on the investigated reaction mechanisms (HAT, RAF, SET-PT, and SPLET) has been fully investigated. The rate constants were estimated by using the conventional transition state theory (TST) and Eckart's method (ZCT_0). Estimated values of the overall rate constant ( k overall ) higher than ​​> 1.048×10 9 M -1 s -1 at all pH values show that both compounds undergo a chemical transformation when exposed to HO • . When pH increases in the range of 0-14, the k overall of 4.7-DHC and 7-HC increased from 4.06×10 9 to 1.11×10 10 and 2.09×10 9 to 1.76×10 10 M -1 s -1 , respectively. At a common pH=7.4 value, both compounds were more reactive towards HO • than Trolox ( Tx , standard). The experimental and theoretical results jointly proved that oxidation processes of 7-HC were highly favoured. The ecotoxicity assessment of the starting compounds, intermediates and oxidation products indicated that the formed products show lower acute and chronic toxicity effects on aquatic organisms than starting compounds." @default.
• W4306173826 created "2022-10-14" @default.
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• W4306173826 date "2023-02-01" @default.
• W4306173826 modified "2023-10-17" @default.
• W4306173826 title "Influence of acid-base equilibria on the rate of the chemical reaction in the advanced oxidation processes: Coumarin derivatives and hydroxyl radical" @default.
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• W4306173826 doi "https://doi.org/10.1016/j.cej.2022.139648" @default.
• W4306173826 hasPublicationYear "2023" @default.
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