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Physical & Chemical properties

Partition coefficient

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Administrative data

Link to relevant study record(s)

Reference
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: migrated from IUCLID 5.6
Reason / purpose for cross-reference:
reference to same study
Principles of method if other than guideline:
The partition coefficient of a NCS has little meaning. In all cases, the log Kow can be based ont the range of Kow from the calculated or measured values of the individual constituents. Calculated and measured data on the constituents are obtained from Kowwin v1.67.

Figure 1 (attached as a picture) shows that most measured values are lower than the estimated values. It is also clear from the figure that for many constituents, measured log Kow values vary. Sometimes this variation is more than one log unit, especially for the more hydrophobic constituents with a log Kow > 4. It is generally recognized that the log Kow determination of more hydrophobic substances is easily prone to experimental flaws and that for this group it is important to use adequate methods designed to determine higher log Kow values.
GLP compliance:
no
Type of method:
other: Calculation by estimation ((Q)SAR)
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
2.73 - 6.99
Temp.:
25 °C
pH:
ca. 7
Details on results:
No data

Substance CAS Estimated log Kow
L-menthol 2216-51-5 3.38
Menthone 89-80-5 2.87
L-limonene 5989-54-8 4.38 (measured, Griffin et al 1999)
alpha pinene 7785-70-8 4.27
betapinene 127-91-3 4.35
Iso-menthone 491-07-6 2.87
neo-menthol 2216-52-6 3.38
Menthyl Acetate 16409-45-3 4.39
Piperitone 89-81-6 3.07
Pulegone 89-82-7 3.20
Iso-Pulegol 89-79-2 3.37
Germacrene-D 37839-63-7 6.99
Neo-iso pulegol 89-79-2 3.37
1,8-cineole 470-82-6 3.13
octan-3-ol 589-98-0 2.73
sabinene 3387-41-5 4.69
Myrcene 123-35-3 4.88
Neo-iso menthol 89-78-1 3.38
Beta-caryophyllene 87-44-5 6.3
Conclusions:
The log Kow range of the constituents of cornmint oil is 2.73 - 6.99.
Executive summary:

As cornmint 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 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 cornmint oil constituents was found to be 2.73 - 6.99.

Description of key information

The log Kow range for cornmint oil constituents ranges from 2.73 to 6.99

Key value for chemical safety assessment

Additional information

As cornmint 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 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 cornmint oil constituents was found to be 2.73 - 6.99.