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Physical & Chemical properties

Water solubility

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Reference
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. The constituents of grapefruit oil fall within the applicability domain of the model.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Reason / purpose for cross-reference:
reference to same study
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.

For Sw, two calculation methods are available in Wskowwin: by log Kow and by fragments of the molecule. In the calculation method based on log Kow, a number of measured values are higher than the estimated values. In the calculation method based on fragments, almost all measured values are lower than the estimated values, with the exception of linalool which is slightly higher. Therefore, the fragments calculation method can be considered applicable and will therefore be used to estimate the water solubility of the NCS constituents.
GLP compliance:
no
Type of method:
other: Estimation by calculation
Water solubility:
0.54 - 1 101 mg/L
Temp.:
25 °C
Remarks on result:
other: concerns lowest and highest value for water solubility. 88% of the NCS has a Sw of 44.4mg/L
Details on results:
No data

Substance CAS Fraction Estimated water solubility (mg/l at 25 degrees Celsius)
D-limonene 5989-27-5 0.88 44.388
Citral 5392-40-5 0.005 1101
Myrcine B 123-35-3 0.02 17.814
Linalool 78-70-6 0.005 709.26
alpha-pinene 7785-70-8 0.005 3.4834
Beta-caryophyllene 87-44-5 0.01 0.54268
Citronellal 106-23-0 0.005 514.22
Decanal  112-31-2 0.015 85.498
Nootkatone 4674-50-4 0.01 1.6013
Octanal 124-13-0 0.01 831.88
Sabinene 3387-41-5 0.005 2.6192
Conclusions:
Interpretation of results (migrated information): other: constituents Sw varies from slightly soluble to soluble
The range of water solubilities of the known constituents of grapefruit oil is 0.54 - 1101 mg/l at 25 degrees Celsius.
Executive summary:

The water solubility of grapefruit oil was estimated by calculation. Water solubilities for the known constiutents were estimated using the QSAR WATERNT v1.01 according to the fragment method.

The range of water solubilities of the known constituents of grapefruit oil was found to be 0.54 - 1101 mg/l at 25 degrees Celsius.

Description of key information

Water solubility: The range of water solubilities of the known constituents of grapefruit oil was found to be 0.54 - 1101 mg/l at 25 degrees Celsius.

Key value for chemical safety assessment

Additional information

In a key study, the water solubility of grapefruit oil was estimated by calculation in line with the NCS protocol. Water solubilities for the known constituents were estimated using the QSAR WATERNT v1.01 according to the fragment method. The range of water solubilities of the known constituents of grapefruit oil was found to be 0.54 - 1101 mg/l at 25 degrees Celsius.