Theoretical investigation on the kinetics and mechanisms of hydroxyl radical-induced transformation of parabens and its consequences for toxicity: Influence of alkyl-chain length

Water Research
Yanpeng GaoTaicheng An

Abstract

As emerging organic contaminants (EOCs), the ubiquitous presence of preservative parabens in water causes a serious environmental concern. Hydroxyl radical ((•)OH) is a strong oxidant that can degrade EOCs through photochemistry in surface water environments as well as in advanced oxidation processes (AOPs). To better understand the degradation mechanisms, kinetics, and products toxicity of the preservative parabens in aquatic environments and AOPs, the (•)OH-initiated degradation reactions of the four parabens were investigated systematically using a computational approach. The four studied parabens with increase of alkyl-chain length were methylparaben (MPB), ethylparaben (EPB), propylparaben (PPB), and dibutylparaben (BPB). Results showed that the four parabens can be initially attacked by (•)OH through (•)OH-addition and H-abstraction routes. The (•)OH-addition route was more important for the degradation of shorter alkyl-chain parabens like MPB and EPB, while the H-abstraction route was predominant for the degradation of parabens with longer alkyl-chain for example PPB and BPB. In assessing the aquatic toxicity of parabens and their degradation products using the model calculations, the products of the (•)OH-addition route...Continue Reading

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Citations

May 4, 2017·Environmental Science & Technology·Keke DingShulin Zhuang
Sep 15, 2019·Environmental Science and Pollution Research International·Evrim ArslanViktorya Aviyente
Jun 24, 2017·Environmental Science and Pollution Research International·Sesil Agopcan CinarViktorya Aviyente
Oct 21, 2020·Water Science and Technology : a Journal of the International Association on Water Pollution Research·T PerondiT S Pokrywiecki
Jan 26, 2021·Ecotoxicology and Environmental Safety·Junji WuTaicheng An
Dec 18, 2019·The Science of the Total Environment·Raquel A FernandesCláudia G Silva
Mar 25, 2021·The Science of the Total Environment·Sebastian HegerMiaomiao Du
May 8, 2020·The Science of the Total Environment·Alice SchmittStephan Brosillon
Sep 5, 2019·Environmental Science & Technology·Yu LeiTaicheng An
Dec 22, 2020·The Journal of Physical Chemistry. a·Zhaoxu QiuMaoxia He
Aug 1, 2018·Environmental Science & Technology·Fangfang MaJingwen Chen
Jan 31, 2020·Journal of Environmental Management·Balpreet Kaur, Niina Dulova
Nov 19, 2021·Environmental Science & Technology·Zihao FuJingwen Chen

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