{
  "abstract": "The EU Drinking Water Directive (2020/2184) mandates monitoring of 20 priority per- and polyfluoroalkyl substances (PFAS) from January 2026, yet predicting which PFAS structures pose the greatest groundwater contamination risk remains challenging. We present a machine learning framework that simultaneously predicts the three physicochemical properties governing PFAS subsurface mobility─soil sorption (log KOC, R2 = 0.90), water solubility (log Sw, R2 = 0.90), and ionization class (93% accuracy)─from molecular structure alone. The models were trained on 122 PFAS spanning 37 subclasses using 44 molecular descriptors, including nine that encode the segmentation of the fluorinated backbone by ether linkages, and were validated by cross-validation, external test sets, leave-one-subclass-out analysis, Y-randomization, and a formal applicability domain. SHAP analysis indicates that ether-linkage descriptors are associated with lower predicted soil retention, providing a model-based explanation for the high mobility of GenX-type replacements. A composite Groundwater Mobility Index integrating the three end points identifies PFBA, PFPeA, and PFPeS as the most mobile EU-regulated compounds, consistent with field monitoring evidence, and flags several nonregulated PFAS with comparable mobility. An open-access prediction tool with applicability-domain screening accompanies this work.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry, University of Burgos, Burgos09001, Spain.",
    "ICCRAM (International Research Centre in Critical Raw Materials and Advanced Industrial Technologies), Burgos09001, Spain.",
    "Department of Physics, University of Burgos, Burgos09001, Spain.",
    "Department of Chemical and Paper Engineering, Western Michigan University, Kalamazoo, Michigan49008-5462, United States."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 9,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Sergio de-la-Huerta-Sainz",
      "orcid": "0000-0002-6843-1419"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Ozge Ozkilinc",
      "orcid": "0000-0003-2023-339X"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Valentín Diez-Cabanes",
      "orcid": "0000-0002-6234-2749"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "María Antonieta Escobedo-Monge"
    },
    {
      "affs": [
        2
      ],
      "name": "Pedro A Marcos",
      "orcid": "0000-0002-6890-8088"
    },
    {
      "affs": [
        2
      ],
      "name": "Alfredo Bol-Arreba",
      "orcid": "0000-0003-4641-4826"
    },
    {
      "affs": [
        3
      ],
      "name": "Mert Atilhan",
      "orcid": "0000-0001-8270-7904"
    },
    {
      "affs": [
        1
      ],
      "name": "Rocio Barros"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Santiago Aparicio",
      "orcid": "0000-0001-9996-2426"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/7j9mke9v46a4w.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.est.6c11513",
  "fulltext_url": "https://europepmc.org/articles/PMC13674058",
  "id": "7j9mke9v46a4w",
  "issns": [
    "0013-936X",
    "1520-5851"
  ],
  "landing_url": "https://europepmc.org/article/MED/42915986",
  "language": "eng",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2304|Per- and polyfluoroalkyl substances research"
    ]
  ],
  "openalex": "W7214793075",
  "pdf_url": "https://europepmc.org/articles/PMC13674058?pdf=render",
  "pmcid": "PMC13674058",
  "pmid": "42915986",
  "published": "2026-10-01",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/7j9mke9v46a4w.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:20:36Z",
      "native_id": "MED:42915986",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42915986"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2304|Per- and polyfluoroalkyl substances research",
      "subfield": "environmental"
    }
  ],
  "title": "Structure-Based Prediction and Ranking of PFAS Groundwater Mobility for EU Drinking Water Regulation.",
  "title_text": "Structure-Based Prediction and Ranking of PFAS Groundwater Mobility for EU Drinking Water Regulation.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:20:36Z",
  "url": "https://research.draconitic.com/paper/7j9mke9v46a4w",
  "venue": "Environmental science & technology",
  "versions": []
}