{
  "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.",
  "abstract_shown": true,
  "affiliations": [
    "State 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",
    "Instrumental analysis & Research Center, Tianjin University of Traditional Chinese Medicine, No.10 Poyanghu Road, Jinghai District, Tianjin 301617, PR China",
    "First Teaching Hospital of Tianjin University of Traditional Chinese Medicine, Tianjin 300193, China",
    "National Clinical Research Center for Chinese Medicine, Tianjin 300193, China",
    "College of Chemical Engineering, Qinghai University, Xining 810016, PR China",
    "Department of Cardiology, Tianjin Chest Hospital, Tianjin University, PR China"
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 13,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Yuzhao Hou"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Zhijun Bao"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Binyan Yang"
    },
    {
      "affs": [
        0
      ],
      "name": "Xuan Liu"
    },
    {
      "affs": [
        0
      ],
      "name": "Zhifei Fu"
    },
    {
      "affs": [
        0
      ],
      "name": "Fei Tian"
    },
    {
      "affs": [
        4
      ],
      "name": "Pengli Du"
    },
    {
      "affs": [
        5
      ],
      "name": "Jia Zhao"
    },
    {
      "affs": [
        5
      ],
      "name": "Cun Xie"
    },
    {
      "affs": [
        5
      ],
      "name": "Jixiang Wang"
    },
    {
      "affs": [
        0
      ],
      "name": "Erwei Liu"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Zixin Zhang"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Lifeng Han"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/5va8hqbf77mx7.bib",
  "cited_by": 0,
  "doi": "10.1016/j.fochx.2026.104689",
  "fulltext_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC13737727/",
  "id": "5va8hqbf77mx7",
  "issns": [
    "2590-1575"
  ],
  "landing_url": "https://doi.org/10.1016/j.fochx.2026.104689",
  "language": "en",
  "licence": "CC-BY-NC-4.0",
  "licence_label": "CC BY-NC 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "heading",
      "Research Article"
    ],
    [
      "openalex",
      "1602|Analytical chemistry methods development"
    ]
  ],
  "openalex": "W7223558511",
  "pdf_url": "https://www.sciencedirect.com/science/article/pii/S2590157526012101/pdf",
  "pmcid": "PMC13737727",
  "pmid": "42991494",
  "published": "2026-10-25",
  "publisher": "Elsevier",
  "ris": "https://research.draconitic.com/paper/5va8hqbf77mx7.ris",
  "sources": [
    {
      "first_seen": "2026-11-09T12:22:51Z",
      "native_id": "PMC13737727",
      "source": "pmc",
      "url": "https://doi.org/10.1016/j.fochx.2026.104689"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1602|Analytical chemistry methods development",
      "subfield": "analytical"
    }
  ],
  "title": "Mechanism-oriented design of magnetic COF adsorbents for efficient extraction of phenoxy acid herbicides: Insights from DFT calculations and molecular dynamics simulations",
  "title_text": "Mechanism-oriented design of magnetic COF adsorbents for efficient extraction of phenoxy acid herbicides: Insights from DFT calculations and molecular dynamics simulations",
  "type": "peer-reviewed",
  "updated_at": "2026-11-09T12:22:51Z",
  "url": "https://research.draconitic.com/paper/5va8hqbf77mx7",
  "venue": "Food Chemistry: X",
  "versions": []
}