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- W2334580995 abstract "For ecological risk assessment of the large and ever-increasing number of chemical pollutants, it is of importance to develop computational methods to screen or predict their environmental photodegradation behavior. This study developed a computational method based on the density functional theory (DFT) to predict and evaluate the photodegradation behavior and effects of water constituents, taking a sunscreen and personal care product 2-phenylbenzimidazole-5-sulfonic acid (PBSA) as a model compound. Energy and electron transfer reactions of excited state PBSA (PBSA*) with 3O2 and water constituents were evaluated. The computational results indicated that PBSA* could photogenerate 1O2 and O2−·, triplet excited state humic/fulvic acid analogs could not photosensitize the degradation, and the anions (Cl−, Br−, and HCO3−) could not quench PBSA* or its radical cation chemically. Experiments employing simulated sunlight confirmed that PBSA photodegraded via the direct and self-sensitization mechanism involving O2−·. The photodegradation was pH-dependent. The direct and self-sensitized photodegradation was inhibited by fulvic acid. The main photodegradation products were identified, and the pathways were clarified. These results indicate that the DFT-based computational method can be employed to assess the environmental photochemical fate of organic pollutants." @default.
- W2334580995 created "2016-06-24" @default.
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- W2334580995 date "2010-09-13" @default.
- W2334580995 modified "2023-10-05" @default.
- W2334580995 title "Quantum Chemical Investigation and Experimental Verification on the Aquatic Photochemistry of the Sunscreen 2-Phenylbenzimidazole-5-Sulfonic Acid" @default.
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- W2334580995 doi "https://doi.org/10.1021/es101131h" @default.
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