Characterization of the fate and distribution of ethiprole in water-fish-sediment microcosm using a fugacity model

Hu, Mingfeng; Liu, Xingang; Wu, Xiaohu; Dong, Fengxia; Xu, Jun; Chen, Wuying; Zheng, Yongquan

doi:10.1016/j.scitotenv.2016.10.087

Cited by 23 publications

(7 citation statements)

References 27 publications

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“…In the sediment phase, the Theil's inequality coefficient values of TBT and TPhT were 0.0631 and 0.1283, respectively, and the percent bias values were -0.1345 and -0.2596, respectively. Both of these compartments satisfied the criteria of Theil's inequality coefficient <0.5 and percent bias ∈ [-0.7, +0.7] (Hu et al, 2017), indicating that the prediction error of the model was acceptably small. Although the TBT and TPhT concentrations in fish in the TGR were not observed, the modelled 255 concentrations of TPhT and TBT in the fish phase before implementation of the AFS 256…”

Section: (Supplementarymentioning

confidence: 94%

Fate simulation and risk assessment of TBT and TPhT considering water level fluctuations in the TGR before and after AFS Convention implementation in China

Gao

Chen

et al. 2020

Preprint

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Background: The Three Gorges Reservoir (TGR) is the largest freshwater reservoir in China. Previous studies showed that organotin pollution is present in the TGR. In June 2011, the AFS Convention went into effect in China. In order to explore the pollution evolution processes of tributyltin (TBT) and triphenyltin (TPhT) before and after implementation of the AFS Convention and their variations with water level fluctuations in the TGR, the characteristic parameters of the TGR and the physicochemical parameters of TBT and TPhT were used to develop a level IV multimedia fugacity model considering water level fluctuations to simulate the fate, transfer, and transport of TBT and TPhT in the TGR. Based on the simulation results, exposure concentrations of TBT and TPhT were then used to assess the ecological and health risks in the TGR region (TGRR). Results: The simulation results showed that the average concentrations of both TBT and TPhT decreased in all compartments except the sediment, whereas the total content of the system continued to increase after the AFS Convention was implemented. The concentration of TBT in the sediment was higher than that in fish, while the concentration of TPhT in fish was much greater than that in the sediment. The total contents of both TBT and TPhT were highest in the sediment phase. In addition, variations in water level of the TGR significantly affected the distribution and transport of TBT and TPhT in the TGR.Conclusions: Sediment is an important source and sink of TBT and TPhT, and the water level regulation of the TGR strengthened the two roles of sediment. Both TBT and TPhT in surface water, but especially TBT, carried significant chronic exposure risks to the aquatic community of the TGR. Intake of TPhT, mainly through eating fish, posed a potential health risk to the population in the TGRR.

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Section: (Supplementarymentioning

confidence: 94%

Fate simulation and risk assessment of TBT and TPhT considering water level fluctuations in the TGR before and after AFS Convention implementation in China

Gao

Chen

et al. 2020

Preprint

View full text Add to dashboard Cite

show abstract

“…In the sediment phase, the Theil's inequality coefficient values of TBT and TPhT were 0.0631 and 0.1283, respectively, and the percent bias values were − 0.1345 and − 0.2596, respectively. Both of these compartments satisfied the criteria of Theil's inequality coefficient < 0.5 and percent bias ∈ [− 0.7, + 0.7] [35], indicating that the prediction error of the model was acceptably small. Although the TBT and TPhT concentrations in fish in the TGR were not observed, the modelled concentrations of TPhT and TBT in the fish phase before implementation of the AFS Convention in this study were 73.51 ± 13.10 ng Sn g −1 and 0.31 ± 0.05 ng Sn g −1 , respectively, which are similar to the findings by Hu et al [34] that the concentration of TPhT in the livers of Chinese sturgeon in the TGR was 68.0 ± 31.2 ng Sn g −1 and the concentration of TBT was < 1 ng Sn g −1 .…”

Section: Model Calculation and Performancementioning

confidence: 94%

Fate simulation and risk assessment of TBT and TPhT considering water level fluctuations in the TGR before and after AFS Convention implementation in China

Gao

Chen

et al. 2020

Environ Sci Eur

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Background: The Three Gorges Reservoir (TGR) is the largest freshwater reservoir in China. Previous studies showed that organotin pollution is present in the TGR. In June 2011, the AFS Convention went into effect in China. In order to explore the pollution evolution processes of tributyltin (TBT) and triphenyltin (TPhT) before and after implementation of the AFS Convention and their variations with water level fluctuations in the TGR, the characteristic parameters of the TGR and the physicochemical parameters of TBT and TPhT were used to develop a level IV multimedia fugacity model considering water level fluctuations to simulate the fate, transfer, and transport of TBT and TPhT in the TGR. Based on the simulation results, exposure concentrations of TBT and TPhT were then used to assess the ecological and health risks in the TGR region (TGRR). Results:The simulation results showed that the average concentrations of both TBT and TPhT decreased in all compartments except the sediment, whereas the total content of the system continued to increase after the AFS Convention was implemented. The concentration of TBT in the sediment was higher than that in fish, while the concentration of TPhT in fish was much greater than that in the sediment. The total contents of both TBT and TPhT were highest in the sediment phase. In addition, variations in water level of the TGR significantly affected the distribution and transport of TBT and TPhT in the TGR. Conclusions:Sediment is an important source and sink of TBT and TPhT, and the water level regulation of the TGR strengthened the two roles of sediment. Both TBT and TPhT in surface water, but especially TBT, carried significant chronic exposure risks to the aquatic community of the TGR. Intake of TPhT, mainly through eating fish, posed a potential health risk to the population in the TGRR.

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“…It belongs to chiral arylpyrazole pesticides with broad-spectrum, which interferes with the chloride channel regulated by γ-aminobutyric acid and destroys the function of the central nervous system, resulting in the death of individual insects [15]. These compounds are easy to synthesize, diverse molecular structures, good biological activity and selectivity and are the focus of new pesticide research [16,17]. EPL containing a chiral sulphur atom is relatively stable in acidic solution and slowly hydrolyzed in buffer solution at pH 9 [18].…”

Section: Introductionmentioning

confidence: 99%

Probing into complexation and separation of chiral‐at‐uranium complex to chiral sulphur enantiomers R/S‐ethiproles

Xiao

et al. 2023

Applied Organom Chemis

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Chiral pesticides R/S-ethiproles(R/S-EPLs) have different biotoxicity. Due to the difficulty in the separation of chiral sulphur enantiomers, it is of great significance to study the selective recognition and separation of chiral sulphur enantiomers R/S-ethiproles. Based on DFT method, we theoretically designed a novel asymmetrical ligand of 4-amino-6-(9-[5-hydroxy-1H-indol-6-yl]-4,7-dimethoxy-1,10-phenanthrolin-2-yl)-1H-indol-5-ol (AHPIL). Then we further constructed the chiral-at-uranium complex, namely, Uranyl-AHPIL, to recognize and separate the enantiomers R/S-EPLs. Various analyses, including electrostatic potential (ESP), molecular geometric structures, Mayer bond order (MBO), electron density difference diagram (EDDM), independent gradient model based on Hirschfield partition (IGMH), quantum theory of atoms in molecules (QTAIM), molecular orbitals, the extended transition state-natural orbitals for chemical valence (ETS-NOCV), hard-soft acid-base (HSAB), relaxed force constants (RFCs) and binding free energy, furthermore unravelled the selective complexation and chiral separation ability of Uranyl-AHPIL receptor to R/S-EPLs guests. The results all indicated that the novel ligand could coordinate with uranyl to form a stable chiral-at-uranium complex, which more inclined selectively to bind with R/S-EPLs through thiyl oxygen O 22 , and its complexation ability to S-EPL was much greater than to R-EPL. In solvents water, acetone, dichloromethane, benzene, cyclohexane and in gas phase, the separation factors of Uranyl-AHPIL towards R/S-EPL were in range of 189-633, and the enantioselectivity coefficients were all above 99%. These results provide a theoretical guidance for the complexation and separation of chiral pesticides and at the same time offer a new reference for the design of actinide complexes.

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Characterization of the fate and distribution of ethiprole in water-fish-sediment microcosm using a fugacity model

Cited by 23 publications

References 27 publications

Fate simulation and risk assessment of TBT and TPhT considering water level fluctuations in the TGR before and after AFS Convention implementation in China

Fate simulation and risk assessment of TBT and TPhT considering water level fluctuations in the TGR before and after AFS Convention implementation in China

Fate simulation and risk assessment of TBT and TPhT considering water level fluctuations in the TGR before and after AFS Convention implementation in China

Probing into complexation and separation of chiral‐at‐uranium complex to chiral sulphur enantiomers R/S‐ethiproles

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