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Diss Factsheets

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:
other: The partition coefficient of the natural complex substances was calculated from the partition coefficients of the known constituents estimated by the QSAR Kowwin v 1.67.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
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

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

Constituent 1
Reference substance name:
Myristica fragrans, ext.
EC Number:
282-013-3
EC Name:
Myristica fragrans, ext.
Cas Number:
84082-68-8
Molecular formula:
Unspecified (UVCB)
IUPAC Name:
Nutmeg Oil (Myristica fragrans, ext.)
Details on test material:
- Name of test material (as cited in study report): Nutmeg oil
- Physical state: liquid

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
>= 2.65 - <= 4.88
Remarks on result:
other: The calculated values have not been indicated for pH or temperature by the KOWWIN model
Details on results:
Log Kow range was calculated between 2.65 - 4.88.

Any other information on results incl. tables

Substance

CAS

Nutmeg oil %

Predicted log Kow

alpha-Pinene

80-56-8

22.2

4.27

Terpinene-4-ol

562-74-3

8.1

3.33

Sabinene

3387-41-5

15.9

4.69

Myristicine

607-91-0

8.4

3.53

beta-Phellandrene

555-10-2

2.3

4.7

alpha-Phellandrene

99-83-2

1

4.62

beta-Pinene

127-91-3

14.2

4.35

γ-Terpinene

99-85-4

5.7

4.75

D-limonene

5989-27-5

3.9

4.83

alpha-Terpinene

99-86-5

3.6

4.75

Myrcine B

123-35-3

2.6

4.88

Terpinolene

586-62-9

2.2

4.88

Safrole

94-59-7

1.6

3.45

delta-3-Carene

13466-78-9

1.2

4.61

Terpineol

7785-53-7

1.2

3.33

Isoeugenol

97-54-1

1.1

2.65

Applicant's summary and conclusion

Conclusions:
The log Kow range of the constituents of nutmeg oil is 2.65 - 4.88.
Executive summary:

As nutmeg 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 log Kow range for nutmeg oil constituents was found to be 2.65 - 4.88.