{
  "abstract": "Polyolefin stabilizer design balances restricted mobility against functional-site density, structural simplicity and toxicological assessability.A staged in silico inverse-design workflow tested whether a mirrored two-arm phenolic architecture could partially decouple molecular span from molar mass while retaining a substantial conformational envelope below 1,000 g mol⁻¹.Of 10,300 IUPAC-evaluable PlastChem records, 599 (5.8%) matched the case-insensitive \"bis\" screen; 56 of these were antioxidant-labeled (0.54% of all 10,300 records), comprising 27 two-arm (48%), 11 three-arm (20%), and 18 other or unresolved (32%) records.Cheminformatics, radical-state and conformational calculations, physicochemical and migration assessment, and applicabilitydomain-qualified toxicological screening guided starting-compound, monomer and dimer evaluation.The natural-product-inspired dimer (C46H56O8; 736.95 g mol⁻¹) yielded 70 gas-phase conformers with maximum allatom internuclear spans (Lmol) of 13.05-16.84Å and maximum van der Waals-envelope spans (Dmax) of 15.45-19.24Å. GFN2-xTB/ALPB(n-hexane) optimization of an open, approximately U-shaped conformer selected for balanced phenolic-site accessibility preserved its overall geometry and balanced phenolic-site accessibility and yielded a frequency-confirmed local minimum with Lmol = 17.08 Å and Dmax = 19.48Å.A frequency-confirmed GFN-FF Irganox 1010 conformer gave Lmol = 17.51Å and Dmax = 19.91Å, providing a descriptive cross-method, single-conformer comparison.Predicted high hydrophobicity, low water solubility, and strong sorption motivated a reduced-mobility hypothesis.Under assigned transport and partition parameters, mass-conserving migration calculations predicted lower aqueous release for the dimer than the monomer but appreciable dimer release under lipophilic stress.Toxicological screening showed endpoint-specific signals without monotonic improvement across the three design stages, and applicability-domain coverage decreased for the dimer.By linking architectural selection with geometric, migration, and toxicological assessment, the workflow prioritizes the candidate for synthesis and experimental evaluation in polyethylene and polypropylene.",
  "abstract_shown": true,
  "affiliations": [
    "Graduate School of Global Environmental Studies (GENV",
    "Sophia University"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 1,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Kentaro Takasaki",
      "orcid": "0009-0004-4665-9983"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/evrvd7eczktpx.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15007002/v2",
  "fulltext_url": null,
  "id": "evrvd7eczktpx",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15007002/v2",
  "language": null,
  "licence": "CC-BY-NC-ND",
  "licence_label": "CC BY-NC-ND",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1605|Free Radicals and Antioxidants"
    ]
  ],
  "openalex": "W7211890634",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15007002/v2",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-07",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/evrvd7eczktpx.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:17Z",
      "native_id": "10.26434/chemrxiv.15007002",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15007002/v2"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1605|Free Radicals and Antioxidants",
      "subfield": "organic"
    }
  ],
  "title": "Exploring Architectural Decoupling of Molecular Span from Molar Mass: A Staged In Silico Design Strategy for a Polyolefin Antioxidant Candidate",
  "title_text": "Exploring Architectural Decoupling of Molecular Span from Molar Mass: A Staged In Silico Design Strategy for a Polyolefin Antioxidant Candidate",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:17Z",
  "url": "https://research.draconitic.com/paper/evrvd7eczktpx",
  "venue": "ChemRxiv",
  "versions": []
}