Development of a quantitative structure–activity relationship model for predicting quantum yield of hydroxyl radical generation from organic compounds?

Environmental Science: Processes & Impacts Pub Date: 2022-11-24 DOI: 10.1039/D2EM00396A

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˙OH) of 20 organic compounds were determined by photochemical experiments. The calculated Φ˙OH values for the selected organic compounds vary from (1.2 ± 0.39) × 10?5 to (7.2 ± 0.16) × 10?4. A quantitative structure–activity relationship (QSAR) model for log?Φ˙OH 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˙OH 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.

Graphical abstract: Development of a quantitative structure–activity relationship model for predicting quantum yield of hydroxyl radical generation from organic compounds
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