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Development of a quantitative structure–activity relationship model for predicting quantum yield of hydroxyl radical generation from organic compounds.
- Source :
- Environmental Science: Processes & Impacts; Jan2023, Vol. 25 Issue 1, p66-74, 9p
- Publication Year :
- 2023
-
Abstract
- Organic compounds are capable of generating hydroxyl radicals (˙OH) through their excited triplet states in natural water. It is of significance to reveal the underlying mechanism of the generation and obtain the generation quantum yield of ˙OH from organic compounds for better understanding of its involvement in indirect photochemical processes in the environment. In this study, the ˙OH quantum yields (Φ<subscript>˙OH</subscript>) of 20 organic compounds were determined by photochemical experiments. The calculated Φ<subscript>˙OH</subscript> values for the selected organic compounds vary from (1.2 ± 0.39) × 10<superscript>−5</superscript> to (7.2 ± 0.16) × 10<superscript>−4</superscript>. A quantitative structure–activity relationship (QSAR) model for log Φ<subscript>˙OH</subscript> was developed and the established model was proven to have a proper goodness of fit, robustness, and predictive ability. The QSAR model was successfully used to predict the Φ<subscript>˙OH</subscript> value of organic pollutants. Mechanistic interpretation showed that the electron distribution and the electronegativity of organic compounds are the most important factors that determine the generation of ˙OH. The results are helpful for understanding the generation mechanism of ˙OH from organic compounds and also provide insights into the generation of ˙OH from dissolved organic matter in natural water. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 20507887
- Volume :
- 25
- Issue :
- 1
- Database :
- Complementary Index
- Journal :
- Environmental Science: Processes & Impacts
- Publication Type :
- Academic Journal
- Accession number :
- 161517480
- Full Text :
- https://doi.org/10.1039/d2em00396a