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RIFM fragrance ingredient safety assessment, nonanoic acid, CAS Registry Number 112-05-0

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Identification

  • 1.

    Chemical Name: Nonanoic acid

  • 2.

    CAS Registry Number: 112-05-0

  • 3.

    Synonyms: Nonylic acid; Pelargonic acid; Pergonic acid; 1-Octanecarboxylic acid; Nonoic acid; Pelargic acid; アルカン酸(C = 4~30); Nonanoic acid

  • 4.

    Molecular Formula: C₉H₁₈O₂

  • 5.

    Molecular Weight: 158.24

  • 6.

    RIFM Number: 820

  • 7.

    Stereochemistry: No stereocenter present and no stereoisomer possible.

Physical data

  • 1.

    Boiling Point: 268 °C (FMA), 262.36 °C (EPI Suite)

  • 2.

    Flash Point: 137 °C (GHS), >200 °F; CC (FMA)

  • 3.

    Log KOW: 3.52 (EPI Suite)

  • 4.

    Melting Point: 9 °C (FMA), 11.3 °C (EOA, 1976 Sample 76–223), 59.08 °C (EPI Suite)

  • 5.

    Water Solubility: 207.8 mg/L (EPI Suite)

  • 6.

    Specific Gravity: 0.904 (FMA), 0.9206 (EOA, 1976 Sample 76–223)

  • 7.

    Vapor Pressure: 0.0134 mm Hg @ 20 °C (EPI Suite v4.0), 0.0214 mm Hg @ 25 °C (EPI Suite)

  • 8.

    UV Spectra: No significant absorbance between 290 and 700 nm; molar absorption coefficient is below the

Volume of use (Worldwide band)

  • 1.

    1–10 metric tons per year (IFRA, 2015)

Exposure to fragrance ingredient (Creme RIFM aggregate exposure model v1.0)

  • 1.

    95th Percentile Concentration in Hydroalcoholics: 0.00054% (RIFM, 2017)

  • 2.

    Inhalation Exposure*: 0.0000011 mg/kg/day or 0.000077 mg/day (RIFM, 2017)

  • 3.

    Total Systemic Exposure**: 0.000046 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, 2017; Safford et al., 2015, Safford et al., 2017).

**95th percentile calculated exposure; assumes 100% absorption unless modified by dermal absorption data

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: None

    • b.

      Repeated Dose Toxicity: None

    • c.

      Reproductive Toxicity: Octanoic acid (CAS # 124-07-2)

    • d.

      Skin Sensitization: Octanoic acid (CAS # 124-07-2); heptanoic acid (CAS # 111-14-8)

    • e.

      Phototoxicity/Photoallergenicity: None

    • f.

      Local Respiratory Toxicity: None

    • g.

      Environmental Toxicity: None

  • 3.

    Read-across Justification: See Appendix below

Metabolism

No relevant data available for inclusion in this safety assessment.

Natural occurrence (discrete chemical) or composition (NCS)

Nonanoic acid is reported to occur in the following foods by the VCF*:

  • Acerola (Malpighia)

  • Beer

  • Cashew Apple (Anacardium occidentale)

  • Citrus Fruits

  • Honey

  • Loquat (Eriobotrya japonica Lindl.)

  • Malt

  • Milk and Milk Products

  • Vinegar

  • Whiskey

*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

REACH dossier

Available; accessed 04/02/19 (ECHA, 2011a).

Conclusion

The existing information supports the use of this material as described in this safety assessment.

Genotoxicity

Based on the current existing data, nonanoic acid 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.

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