Short review
RIFM fragrance ingredient safety assessment, dodecanal dimethyl acetal, CAS Registry Number 14620-52-1

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Highlights

  • Dodecanal dimethyl acetal, safety assessment based on RIFM's criteria.

  • 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: Dodecanal dimethyl acetal

  • 2.

    CAS Registry Number: 14620-52-1

  • 3.

    Synonyms: 1,1-Dimethoxydodecane; Dodecane, 1,1-dimethoxy-; Lauraldehyde, dimethyl acetal; 1,1′-Bis(methoxy)dodecane; Lauryl aldehyde dimethyl acetal; Dodecanal dimethyl acetal

  • 4.

    Molecular Formula: C14H30O2

  • 5.

    Molecular Weight: 230.92

  • 6.

    RIFM Number: 5417

Physical data

  • 1.

    Boiling Point: 268.53 °C [US EPA, 2012a]

  • 2.

    Flash Point: >93 °C [GHS Database]

  • 3.

    Log Kow: 5.13 [US EPA, 2012a]

  • 4.

    Melting Point: 23.49 °C [US EPA, 2012a]

  • 5.

    Water Solubility: 1.25 mg/L [US EPA, 2012a]

  • 6.

    Specific Gravity: 0.85000 @ 25.00 °C*

  • 7.

    Vapor Pressure: 0.0107  mmHg @ 20 °C [US EPA, 2012a], 0.017 mm Hg @ 25 °C [US EPA, 2012a]

  • 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: A colorless liquid which has a

Exposure

  • 1.

    Volume of Use (Worldwide Band): < 0.1 metric tons per year

(IFRA , 2011)
  • 2.

    95th Percentile Concentration in Hydroalcoholics: 0.018%

(RIFM, 2015)
  • 3.

    Inhalation Exposure*: 0.00041 mg/kg/day or 0.027 mg/day

(RIFM, 2015)
  • 4.

    Total Systemic Exposure**: 0.00095 mg/kg/day

(RIFM, 2015)

*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, Comiskey et al., 2017).

**95th percentile

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: Octanal dimethyl acetal (CAS # 10022-28-3)

    • b.

      Repeated Dose Toxicity: None

    • c.

      Developmental and Reproductive Toxicity: None

    • d.

      Skin Sensitization: None

    • 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)

Dodecanal dimethyl acetal is not reported to occur in food 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 that contains information on published volatile compounds which have been found in natural (processed) food products. Includes FEMA GRAS and EU-Flavis data.

IFRA standard

None.

REACH dossier

Pre-registered for 11/30/2010, no dossier available as of 10/05/2017.

Genotoxicity

Based on the current existing data, dodecanal dimethyl acetal does not present a concern for genotoxicity.

Risk assessment refinement

Ecotoxicological data and PNEC derivation (all endpoints reported in mg/L; PNECs in μg/L).

Endpoints used to calculate PNEC are underlined.

Exposure information and PEC calculation (following RIFM Environmental Framework: Salvito et al., 2002).

ExposureEurope (EU)North America (NA)
Log Kow Used5.135.13
Biodegradation Factor Used00
Dilution Factor33
Regional Volume of Use Tonnage Band<1Not reported
Risk Characterization: PEC/PNEC<1N/A

Based on available data, the RQ for this material is < 1. No

Literature Search*

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References (25)

  • J. Shen et al.

    An in silico skin absorption model for fragrance materials

    Food Chem. Toxicol.

    (2014)
  • A. Cassano et al.

    CAESAR models for developmental toxicity

    Chem. Central J.

    (2010)
  • Cited by (0)

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