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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The water solubility range of the known constituents of the NCS was estimated using the QSAR WSKOWWIN v.141.
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:
WSKOWWIN v1.41a
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:
no guideline followed
Principles of method if other than guideline:
NCSs, consisting of a number of constituents, do not have one single water solubility value (Sw). The range of Sw can be given from calculated or measured values of the individual constituents. Calculated and measured data on the constituents are obtained from the WATERNT v1.01 from US-EPA.
GLP compliance:
no
Type of method:
other: Estimation by calculation

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

Water solubility
Water solubility:
2.619 - 2 095 mg/L
Temp.:
25 °C
Remarks on result:
other: concern lowest and highest value for water solubility.
Details on results:
No data

Any other information on results incl. tables

Substance

CAS

Nutmeg oil %

Predicted Sw (fragments) in mg/l at 25C

alpha-Pinene

80-56-8

22.2

3.4834

Terpinene-4-ol

562-74-3

8.1

1767.3

Sabinene

3387-41-5

15.9

2.6192

Myristicine

607-91-0

8.4

3.29

beta-Phellandrene

555-10-2

2.3

28.156

alpha-Phellandrene

99-83-2

1

37.447

beta-pinene

127-91-3

14.2

2.6192

γ-terpinene

99-85-4

5.7

59.034

D-limonene

5989-27-5

3.9

44.388

Alpha-Terpinene

99-86-5

3.6

59.034

Myrcine B (Myrcene ?)

123-35-3

2.6

17.814

Terpinolene

586-62-9

2.2

93.066

safrole

94-59-7

1.6

5.8996

delta-3-carene

13466-78-9

1.2

3.4834

terpineol

7785-53-7

1.2

1767.3

isoeugenol

97-54-1

1.1

2095

Applicant's summary and conclusion

Conclusions:
Interpretation of results (migrated information): other: constituents Sw varies from slightly soluble to soluble
The range of water solubilites of the known constituents of Nutmeg oil is 2.6192 - 2095 mg/l at 25 degrees Celsius.
Executive summary:

The water solubility of Nutmeg oil was estimated by calculation. Water solubilities for the known constituents were estimated using the QSAR WSKOWWIN v 1.41 according to the fragment method.

The range of water solubilites of the known constituents of Nutmeg oil was found to be 2.6192 - 2095 mg/l at 25 degrees Celsius.