Short ReviewRIFM fragrance ingredient safety assessment, 1-oxaspiro[4.5]decan-2-one, 8-methyl-, CAS Registry Number 94201-19-1
Section snippets
Identification
Chemical Name: 1-Oxaspiro[4.5]decan-2-one, 8-methyl- Chemical Name: 1-Oxaspiro[4.5]decan-2-one, 8-methyl-, cis- CAS Registry Number: 94201-19-1 CAS Registry Number: 91069-37-3 Synonyms: 8-Methyl-1-oxaspiro[4.5]decan-2-one; Methyl laitone; Methyl laitone (8-methyl-1-oxaspiro(4,5)decan-2-one); 1-Oxaspiro[4.5]decan-2-one, 8-methyl- Synonyms: cis-1-Hydroxy-4-methylyclohexanepropanoic acid γ-lactone; cis-8-Methyl-1-oxaspiro[4.5]decan-2-one Molecular Formula: C₁₀H₁₆O₂ Molecular Formula: C₁₀H₁₆O₂ Molecular
Physical data
CAS# 94201-19-1 CAS# 91069-37-3 Boiling Point: 278.96 °C (US EPA, 2012a) Boiling Point: 278.96 °C (US EPA, 2012a) Flash Point: >93 °C (GHS) Flash Point: Not Available Log Kow: 2.0 (RIFM, 2013a), 2.34 (US EPA, 2012a) Log Kow: 2.34 (US EPA, 2012a) Melting Point: 36.8 °C (US EPA, 2012a) Melting Point: 36.8 °C (US EPA, 2012a) Water Solubility: 624.6 mg/L (US EPA, 2012a) Water Solubility: 624.6 mg/L (US EPA, 2012a) Specific Gravity: Not Available Specific Gravity: Not Available Vapor Pressure: 0.00464 mm Hg @
Exposure
- 1.
Volume of Use (worldwide band): 1–10 metric tons per year (IFRA, 2015)
- 2.
95th Percentile Concentration in Hydroalcoholics: 0.11% (RIFM, 2017)
- 3.
Inhalation Exposure*: 0.000098 mg/kg/day or 0.0069 mg/day (RIFM, 2017)
- 4.
Total Systemic Exposure**: 0.0014 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, 2017).
**95th percentile calculated exposure; assumes 100%
Derivation of systemic absorption
- 1.
Dermal: Assumed 80%
Data from RIFM's in silico skin absorption model (RIFM, 2014) were used to predict the dermal penetration of 80% for 1-oxaspiro[4.5]decan-2-one, 8-methyl- as shown below.Empty Cell Chemical Name Name 1-Oxaspiro[4.5]decan-2-one, 8-methyl- Jmax (mg/cm2/h) 0.0231 Skin Absorption Class 80%
1 Jmax was calculated based on measured log Kow = 2.0 (RIFM, 2013a) and calculated water solubility = 1675.61 mg/L (RIFM, 2014).
- 2.
Oral: Assumed 100%
- 3.
Inhalation: Assumed 100%
Computational toxicology evaluation
- 1.
Cramer Classification: Class III, High
Expert Judgment | Toxtree v 2.6 | OECD QSAR Toolbox v 3.2 |
---|---|---|
III | III | III |
- 2.
Analogs Selected:
- a.
Genotoxicity: None
- b.
Repeated Dose Toxicity: 2(3H)-Benzofuranone, hexahydro-3,6-dimethyl- (CAS # 92015-65-1)
- c.
Reproductive Toxicity: None
- d.
Skin Sensitization: None
- e.
Phototoxicity/Photoallergenicity: None
- f.
Local Respiratory Toxicity: None
- g.
Environmental Toxicity: None
- a.
- 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)
1-Oxaspiro[4.5]decan-2-one, 8-methyl- and 1-oxaspiro[4.5]decan-2-one, 8-methyl-, cis-are not reported to occur in 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
Pre-registered for 2010; no dossier available as of 03/22/18.
Genotoxicity
Based on the current existing data, 1-oxaspiro[4.5]decan-2-one, 8-methyl- does not present a concern for genotoxicity.
Literature search*
- •
RIFM Database: Target, Fragrance Structure Activity Group materials, other references, JECFA, CIR, SIDS
- •
ECHA: http://echa.europa.eu/
- •
- •
OECD Toolbox
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SciFinder: https://scifinder.cas.org/scifinder/view/scifinder/scifinderExplore.jsf
- •
- •
TOXNET: http://toxnet.nlm.nih.gov/
- •
- •
OECD SIDS: http://webnet.oecd.org/hpv/ui/Default.aspx
- •
EPA ACToR: https://actor.epa.gov/actor/home.xhtml
- •
Conflicts of interest
The authors declare that they have no conflicts of interest.
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