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Molecular structure on the detoxification of fluorinated liquid crystal monomers with reactive oxidation species in the photocatalytic process

ABSTRACT: Fluorinated liquid crystal monomers (LCMs) are begun to emerge as new persistent organic pollutants. Herein, the structure-reactivity relationships of fluorinated LCMs 1,2,3-trifluoro-5-[3-(3-propylcyclohexyl)cyclohexyl]benzene (TPrCB), 1,2-difluoro-4-[trans-4-(trans-4-propylcyclohexyl)cyclohexyl]benzene (DPrCB), 4-[(trans,trans)-4'-(3-Buten-1-yl)[1,1′-bicyclohexyl]-4-yl]-1,2-difluoro-benzene (BBDB) and 1-[4-(4-ethylcyclohexyl)cyclohexyl]-4(trifluoromethoxy)benzene (ECTB) subject to photocatalysis-generated oxidation species were investigated. The degradation rate constant of BBDB was 3.0, 2.6, and 6.8 times higher than DPrCB, TPrCB and ECTB, respectively. The results reveal that BBDB, DPrCB and TPrCB had mainly negative electrostatic potential (ESP) regions which were vulnerable to electrophilic attack by h+, •OH and •O2−, while ECTB was composed of mainly positive ESP regions which were vulnerable to nucleophilic attack by •OH and •O2−. The detoxification processes of BBDB, DPrCB and TPrCB included carbon bond cleavage and benzene ring opening. However, the methoxy group of ECTB reduced the nucleophilic reactivity on the benzene ring, leading to slower detoxification efficiency. These findings may help to develop LCMs treatment technologies based on structure-reactivity relationships. Graphical abstract Image 1 Highlights • Structure-reactivity relationships of fluorinated LCMs were proposed.• Experimental and theoretical reports of LCMs' detoxification were provided.• The role of ROS produced by P25/photocatalytic process was discussed.• Degradation pathways and toxicity analysis of fluorinated LCMs were proposed.

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PROVIDER: S-EPMC9488053 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature

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