RIFM fragrance ingredient safety assessment, oxacyclotridecan-2-one, CAS Registry Number 947-05-7

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Highlights

  • Oxacyclotridecan-2-one; a safety assessment based on RIFM's criteria.

  • A safety assessment based on 7 human health endpoints plus environmental.

  • All endpoints were cleared using target data, read-across, and/or TTC.

Section snippets

Identification

  • 1.

    Chemical Name: Oxacyclotridecan-2-one

  • 2.

    CAS Registry Number: 947-05-7

  • 3.

    Synonyms: 12-Dodecanolactone; 1,12-Dodecanolide; Oxacyclotridecan-2-one

  • 4.

    Molecular Formula: C₁₂ H₂₂ O₂

  • 5.

    Molecular Weight: 198.3

  • 6.

    RIFM Number: 100

  • 7.

    Stereochemistry: Stereoisomer not specified. No stereocenter present and no stereoisomer possible.

Physical data

  • 1.

    Boiling Point: Not Available

  • 2.

    Flash Point: Not Available

  • 3.

    Log KOW: Not Available

  • 4.

    Melting Point: Not Available

  • 5.

    Water Solubility: Not Available

  • 6.

    Specific Gravity: Not Available

  • 7.

    Vapor Pressure: Not Available

  • 8.

    UV Spectra: No significant absorbance between 290 and 700 nm; molar absorption coefficient is below the benchmark (1000 L mol−1 ∙ cm−1)

  • 9.

    Appearance/Organoleptic: Not Available

Exposure to fragrance ingredient

  • 1.

    Volume of Use (Worldwide Band): <0.1 metric ton per year (IFRA, 2015)

  • 2.

    95th Percentile Concentration in Scented Candles: 0.075% (RIFM, 2017)

No reported use in hydroalcoholics

  • 3.

    Inhalation Exposure*: 0.000039 mg/kg/day or 0.0030 mg/day (RIFM, 2017)

  • 4.

    Total Systemic Exposure**: 0.000041 mg/kg/day (RIFM, 2017)

*95th percentile calculated exposure derived from concentration survey data in the Creme RIFM Aggregate Exposure Model (Comiskey et al., 2015; Safford et al., 2015; Safford et al., 2017; and Comiskey

Derivation of systemic absorption

  • 1.

    Dermal: Assumed 100%

  • 2.

    Oral: Assumed 100%

  • 3.

    Inhalation: Assumed 100%

Computational toxicology evaluation

  • 1.

    Cramer Classification: Class I, Low

Expert JudgmentToxtree v 2.6OECD QSAR Toolbox v 3.2
III
  • 2.

    Analogs Selected:

    • a.

      Genotoxicity: Oxacyclohexadecen-2-one (CAS # 34902-57-3)

    • b.

      Repeated Dose Toxicity: Oxacyclohexadecen-2-one (CAS # 34902-57-3)

    • c.

      Reproductive Toxicity: Oxacyclohexadecen-2-one (CAS # 34902-57-3)

    • d.

      Skin Sensitization: Oxacyclohexadecane-2,13-dione (CAS # 38223-29-9)

    • e.

      Phototoxicity/Photoallergenicity: None

    • f.

      Local Respiratory Toxicity: None

    • g.

      Environmental Toxicity: None

  • 3.

    Read-across Justification: See Appendix

Metabolism

No relevant data available for inclusion in this safety assessment.

Additional References: None.

Natural occurrence (discrete chemical) or composition (NCS)

Oxacyclotridecan-2-one is not reported to occur foods by the VCF*.

*VCF Volatile Compounds in Food: Database/Nijssen, L.M.; Ingen-Visscher, C.A. van; Donders, J.J.H. (eds). – Version 15.1 – Zeist (The Netherlands): TNO Triskelion, 1963–2014. A continually updated database containing information on published volatile compounds that have been found in natural (processed) food products. Includes FEMA GRAS and EU-Flavis data.

IFRA standard

None.

REACH dossier

Not pre-registered and no dossier available as of 12/19/18.

Genotoxicity

Based on the current existing data, oxacyclotridecan-2-one does not present a concern for genotoxicity.

Literature Search*

Declaration of competing interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. We wish to confirm that there are no known conflicts of interest associated with this publication and there has been no significant financial support for this work that could have influenced its outcome. RIFM staff are employees of the Research Institute for Fragrance Materials, Inc. (RIFM). The Expert Panel receives a small

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