Registration Dossier

Diss Factsheets

Physical & Chemical properties

Water solubility

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018-09-27
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:
Experimental determination of the water solubility of the test item was technically not possible. During the dissolution procedure the test item swelled up and was only hardly stirrable afterwards. Furthermore, analytical monitoring in ecotoxicological studies indicates that the test item may be susceptible to hydrolysis. Therefore, hydrolysis of the test item during the water solubility study could not be excluded, which would introduce substantial bias in the measurement of water solubility. However, the analytical method (TOC) used for determination of the water solubility experiment is not substance-specific and therefore no further experimental data on hydrolytic instability of the test item is available.
In conclusion, the technical issues triggered by the swelling of the test mixture as well as the potential hydrolytic instability of the test item suggest that other processes than mere dissolution occurred during testing and therefore the study was stopped. It is further concluded that the water solubility of the test item cannot be determined by the standard test protocol according to EU method A.6 and OECD test guideline 105. Therefore, this endpoint is covered by QSAR modelling.

Qualifier:
according to guideline
Guideline:
other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
Version / remarks:
May 2008
Principles of method if other than guideline:
QSAR prediction using WSKOWWIN v1.42 of EpiSuite v4.11. The QSAR program estimates the water solubility of an organic compound using the compound's log octanol-water partition coefficient (log Kow).
GLP compliance:
no
Type of method:
other: QSAR calculation
Specific details on test material used for the study:
SMILES: CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)O([Na])
Key result
Water solubility:
0.59 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not available in QSAR prediction.
Details on results:
see QPRF
Conclusions:
The estimated water solubility of the test item is 0.59 mg/L at 25 °C.
Executive summary:

The estimated water solubility of the test item is 0.59 mg/L at 25 °C.

Description of key information

The estimated water solubility of the test item is 0.59 mg/L at 25 °C.

Key value for chemical safety assessment

Water solubility:
0.59 mg/L
at the temperature of:
25 °C

Additional information

The QSAR model used for estimation of the test item's water solubility is EpiSuite's WSKOWWIN v1.42.