Mechanism-oriented design of magnetic COF adsorbents for efficient extraction of phenoxy acid herbicides: Insights from DFT calculations and molecular dynamics simulations
6 affiliations
- 1State Key Laboratory of Component-based Chinese Medicine, Haihe Laboratory of Modern Chinese Medicine, Tianjin University of Traditional Chinese Medicine, No.10 Poyanghu Road, Jinghai District, Tianjin 301617, PR China
- 2Instrumental analysis & Research Center, Tianjin University of Traditional Chinese Medicine, No.10 Poyanghu Road, Jinghai District, Tianjin 301617, PR China
- 3First Teaching Hospital of Tianjin University of Traditional Chinese Medicine, Tianjin 300193, China
- 4National Clinical Research Center for Chinese Medicine, Tianjin 300193, China
- 5College of Chemical Engineering, Qinghai University, Xining 810016, PR China
- 6Department of Cardiology, Tianjin Chest Hospital, Tianjin University, PR China
Abstract
Phenoxy carboxylic acid (PCA) herbicides are widely used in agriculture, but their residues in fruits and vegetables may pose food safety concerns. Herein, a mechanism-oriented strategy integrating theoretical analysis and experimental validation was proposed to develop a magnetic COF-based analytical method for PCA herbicides in plant-based foods. Unlike conventional trial-and-error adsorbent screening, the covalent organic framework TAPB-DHTA-COF, constructed from 1,3,5-tris(4-aminophenyl)benzene and 2,5-dihydroxyterephthalaldehyde, was evaluated at the molecular level by density functional theory calculations and molecular dynamics simulations for its potential adsorption performance before material synthesis. Following experimental validation, Fe3O4@C@PDA@COF was rapidly prepared within 30 min via room-temperature sonochemistry and applied for magnetic solid-phase extraction of five PCAs. Coupled with HPLC, the developed method showed low detection limits (0.21–0.43 ng/mL), wide linear ranges, and satisfactory recoveries (91.56–108.92%). This study demonstrates that integrating theoretical analysis with experimental validation can provide a useful reference for developing efficient magnetic COF adsorbents.
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BibTeX
@article{hou2026mechanismoriented,
title = {{Mechanism-oriented design of magnetic COF adsorbents for efficient extraction of phenoxy acid herbicides: Insights from DFT calculations and molecular dynamics simulations}},
author = {Yuzhao Hou and Zhijun Bao and Binyan Yang and Xuan Liu and Zhifei Fu and Fei Tian and Pengli Du and Jia Zhao and Cun Xie and Jixiang Wang and Erwei Liu and Zixin Zhang and Lifeng Han},
journal = {Food Chemistry: X},
year = {2026},
month = oct,
doi = {10.1016/j.fochx.2026.104689},
url = {https://doi.org/10.1016/j.fochx.2026.104689},
note = {CC BY-NC 4.0},
}
RIS
TY - JOUR
TI - Mechanism-oriented design of magnetic COF adsorbents for efficient extraction of phenoxy acid herbicides: Insights from DFT calculations and molecular dynamics simulations
AU - Yuzhao Hou
AU - Zhijun Bao
AU - Binyan Yang
AU - Xuan Liu
AU - Zhifei Fu
AU - Fei Tian
AU - Pengli Du
AU - Jia Zhao
AU - Cun Xie
AU - Jixiang Wang
AU - Erwei Liu
AU - Zixin Zhang
AU - Lifeng Han
PY - 2026
DA - 2026/10/25
JO - Food Chemistry: X
DO - 10.1016/j.fochx.2026.104689
UR - https://doi.org/10.1016/j.fochx.2026.104689
AB - Phenoxy carboxylic acid (PCA) herbicides are widely used in agriculture, but their residues in fruits and vegetables may pose food safety concerns. Herein, a mechanism-oriented strategy integrating theoretical analysis and experimental validation was proposed to develop a magnetic COF-based analytical method for PCA herbicides in plant-based foods. Unlike conventional trial-and-error adsorbent screening, the covalent organic framework TAPB-DHTA-COF, constructed from 1,3,5-tris(4-aminophenyl)benzene and 2,5-dihydroxyterephthalaldehyde, was evaluated at the molecular level by density functional theory calculations and molecular dynamics simulations for its potential adsorption performance before material synthesis. Following experimental validation, Fe3O4@C@PDA@COF was rapidly prepared within 30 min via room-temperature sonochemistry and applied for magnetic solid-phase extraction of five PCAs. Coupled with HPLC, the developed method showed low detection limits (0.21–0.43 ng/mL), wide linear ranges, and satisfactory recoveries (91.56–108.92%). This study demonstrates that integrating theoretical analysis with experimental validation can provide a useful reference for developing efficient magnetic COF adsorbents.
SN - 2590-1575
ER -