Development of a quantitative structure-activity relationship model for predicting quantum yield of hydroxyl radical generation from organic compounds.
Liu, Yue Chen, Xiaobing Zhao, Jianchen Jin, Wenjie Zhang, Kun Qu, Jiao Zhang, Ya-Nan Chen, Guangchao Peijnenburg, Willie J G M
Liu, Yue
Chen, Xiaobing
Zhao, Jianchen
Jin, Wenjie
Zhang, Kun
Qu, Jiao
Zhang, Ya-Nan
Chen, Guangchao
Peijnenburg, Willie J G M
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Series / Report no.
Open Access
Type
Article
Language
en
Date of publication
2022-12-12
Year of publication
Research Projects
Organizational Units
Journal Issue
Title
Development of a quantitative structure-activity relationship model for predicting quantum yield of hydroxyl radical generation from organic compounds.
Translated Title
Published in
Environmental science. Processes & impacts 2022;online ahead of print
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.