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

Authors :
Yue Liu
Xiaobing Chen
Jianchen Zhao
Wenjie Jin
Kun Zhang
Jiao Qu
Ya-nan Zhang
Guangchao Chen
Willie J. G. M. Peijnenburg
Publication Year :
2022

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.

Details

Language :
English
Database :
OpenAIRE
Accession number :
edsair.doi.dedup.....8d0763499cc03b70da92557485a6de9f