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Physical & Chemical properties

Water solubility

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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:
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: 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:
according to guideline
Guideline:
other: NCS Protocol
Deviations:
no
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:
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.
Constituent 2
Reference substance name:
Cinnamon leaf oil
IUPAC Name:
Cinnamon leaf oil
Details on test material:
- Name of test material (as cited in study report): Cinnamon leaf oil
- Physical state: liquid

Results and discussion

Water solubility
Water solubility:
0.543 - 3 373.9 mg/L
Temp.:
25 °C
Remarks on result:
other: concern lowest and highest value for water solubility. 75% of the NCS has a predicted Sw of 979.8 mg/L
Details on results:
No data

Any other information on results incl. tables

Substance

CAS

Cinnamon leaf oil %

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

Eugenol

97-53-0

75.3

979.83

Eugenyl Acetate

93-28-7

3.3

48.621

Benzyl benzoate

120-51-4

3.1

20.002

B-caryophyllene

87-44-5

3.7

0.54268

alpha-Pinene

80-56-8

1.24

3.4834

alpha-Phellandrene

99-83-2

1.33

37.447

Linalool

78-70-6

2.4

709.26

safrole

94-59-7

0.9

5.8996

Cinnamic aldehyde

104-55-2

1.3

3373.9

Cinnamyl acetate

103-54-8

1.9

183.76

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 cinnamon leaf oil is 0.54268 - 3373.9 mg/l at 25 degrees Celsius. The water solubility of the most abundant constituent (limonene @ >75%) is 939.83 mg/L (@ 25ºC)
Executive summary:

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

The range of water solubilites of the known constituents of cinnamon leaf oil was found to be 0.54268 - 3373.9 mg/l at 25 degrees Celsius. The water solubility of the most abundant constituent (limonene @ >75%) is 939.83 mg/l (@ 25ºC)

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