Mentha arvensis, ext.

Water solubility

Link to relevant study record(s)

Reference

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

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 QSAR 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, the estimated log Kow value is used as input for the estimation of the water solubility (QSAR on QSAR). In the calculation method based on fragments, the calculation is based on the "fragment constant" method: a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the solubility estimate. The resulting estimated values are in line with the measured values of the mint constituents for which measured values are provided by the program, with the exception of 1,8-cineole. The latter has a more complex chemical structure unlike the other constituents in this group. For all other constituents, the fragments calculation method can be considered applicable and will therefore be used to estimate the water solubility of the NCS constituents. For 1,8-cineole, the measured value will be used as mentioned in WSKOWWIN.

GLP compliance:

no

Type of method:

other: Estimation by calculation

Key result

Water solubility:

0.5 - 943.2 mg/L

Temp.:

20 °C

pH:

ca. 7

Details on results:

No data

Substance	CAS	Estimated water solubility (mg/l at 20 degrees Celsius)
L-menthol	2216-51-5	941.74
Menthone	89-80-5	895.86
L-limonene	5989-54-8	44.388
alpha pinene	7785-70-8	3.4834
betapinene	127-91-3	2.6192
Iso-menthone	491-07-6	895.86
neo-menthol	2216-52-6	941.74
Menthyl Acetate	16409-45-3	53.781
Piperitone	89-81-6	135.01
Pulegone	89-82-7	212.83
Iso-Pulegol	89-79-2	943.2
Germacrene-D	37839-63-7	0.81945
Neo-iso pulegol	89-79-2	943.2
1,8-cineole	470-82-6	551.66, measured value is 3500 mg/L
octan-3-ol	589-98-0	1285.3
sabinene	3387-41-5	2.6192
Myrcene	123-35-3	17.814
Neo-iso menthol	89-78-1	941.74
Beta-caryophyllene	87-44-5	0.54268

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 cornmint oil is 0.5 - 3500 mg/l at 20 degrees Celsius.

Executive summary:

The water solubility of cornmint 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, with the exception of 1,8 -cineole for which the measured value was used.

The range of water solubilities of the known constituents of cornmint oil was found to be 0.5 - 3500 mg/l at 20 degrees Celsius.

Description of key information

The range of water solubilities of the known constituents of cornmint oil was found to be 0.5 - 3500 mg/l at 20 degrees Celsius.

Additional information

The water solubility of cornmint oil was estimated by calculation. Water solubilities for the known constiuents were estimated using the QSAR WaterNT v 1.01 according to the fragment method, with the exception of 1,8 -cineole for which the measured value was used.

The range of water solubilities of the known constituents of cornmint oil was found to be 0.5 - 3500 mg/l at 20 degrees Celsius.