Registration Dossier
Registration Dossier
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EC number: 283-479-0 | CAS number: 84649-98-9 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Cinnamomum zeylanicum, Lauraceae.
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction
Cross-reference
- Reason / purpose for cross-reference:
- reference to same study
Data source
Reference
- Reference Type:
- other: QSAR model
- Title:
- KOWWIN v1.67a
- Author:
- U.S. Environmental Protection Agency
- Year:
- 2 008
- Bibliographic source:
- US EPA. 2009. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.00. United States Environmental Protection Agency, Washington, DC, USA
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: NCS Protocol
- Deviations:
- no
- Principles of method if other than guideline:
- The partition coefficient of a NCS has little meaning. The range of Log Kow is based on empirical results for limonene and for the constituents the results were predicted based on structural molecular fragments by the KOWWIN program of EPIWIN.
- GLP compliance:
- no
- Type of method:
- other: Calculation by estimation
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Cinnamomum zeylanicum, ext.
- EC Number:
- 283-479-0
- EC Name:
- Cinnamomum zeylanicum, ext.
- Cas Number:
- 84649-98-9
- Molecular formula:
- Not Applicable due to UVCB
- IUPAC Name:
- Cinnamomum zeylanicum, ext.
- Details on test material:
- - Name of test material (as cited in study report): Cinnamon leaf oil
- Physical state: liquid
Constituent 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 1.71 - <= 6.95
- Temp.:
- 25 °C
- pH:
- 7
- Details on results:
- No data
Any other information on results incl. tables
Constituent | CAS-number | Log Kow | Kow |
Eugenol | 97-53-0 | 2.73 | 538.02 |
beta-Caryophyllene | 87-44-5 | 6.30 | 2003549.15 |
Linalool | 78-70-6 | 3.38 | 2406.02 |
Benzyl benzoate | 120-51-4 | 3.54 | 3435.58 |
alpha-Phellandrene | 99-83-2 | 4.62 | 41610.22 |
cinnamyl acetate | 103-54-8 | 2.85 | 704.86 |
cinnamyl aldehyde | 104-55-2 | 1.82 | 65.77 |
5-allyl-1,3-benzodioxole | 94-59-7 | 3.45 | 2805.43 |
4-allyl-2-methoxyphenyl acetate | 93-28-7 | 3.06 | 1158.24 |
pin-2(3)-ene | 80-56-8 | 4.27 | 18560.94 |
para-Cymene | 99-87-6 | 4.00 | 9915.17 |
Humulene | 6753-98-6 | 6.95 | 8949525.30 |
p-mentha-1(7),2-diene | 555-10-2 | 4.70 | 49865.48 |
camphene | 79-92-5 | 4.35 | 22243.34 |
D-Limone | 5989-27-5 | 4.83 | 67220.23 |
p-mentha-1-en-8-ol | 98-55-5 | 3.33 | 2146.84 |
pin-2(10)-ene | 127-91-3 | 4.35 | 22243.34 |
cinnamyl alcohol | 104-54-1 | 1.84 | 69.61 |
benzaldehyde | 100-52-7 | 1.71 | 51.31 |
beta-myrcene | 123-35-3 | 4.88 | 75335.56 |
alpha-terpinene | 99-86-5 | 4.75 | 56091.88 |
p-mentha-1,4(8)-diene | 586-62-9 | 4.88 | 75613.61 |
The calculated log Kow for the constituents ranged from 1.71 - 6.95. Of the known constituents of Cinnamon Leaf Oil 8.7 % has a Log Kow > 4.
Applicant's summary and conclusion
- Conclusions:
- The log Kow range of the constituents in cinnamon leaf oil is 1.82 - 6.30.
- Executive summary:
As cinnamon leaf oil is a naturally complex substance consisting of multiple constituents, a partition coefficient value for this NCS has little meaning. Therefore, in line with the EFEO NCS protocol, partition coefficients for the individual known constituents were calculated using the KOWWIN v1.67 QSAR by US-EPA.
The predicted log Kow range of the known constituents of Cinnamon Leaf Oil was found to be 1.71 – 6.95.
The corresponding Kow ranges from 51.31 – 8949525.3Of the known constituents of Cinnamon Leaf Oil 8.7 % has a Log Kow > 4.
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