Cinnamomum zeylanicum, ext.

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:

2008

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

Test material information

Constituent 1

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

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 – 8949525.3

Of the known constituents of Cinnamon Leaf Oil 8.7 % has a Log Kow > 4.