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Diss Factsheets

Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
26. Mar. 2020 (Study Plan dated); 17. Apr. 2020 (Experimental Starting Date); 23. Apr. 2020 (Experimental Completion Date)
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Version / remarks:
Adopted 27. Jul. 1995.
Deviations:
yes
Remarks:
The water solubility of the test item was determined as > 1000 g/L (preliminary test). Therefore, the maximal possible nominal load was found as the usage of 5 times of the quantity of the test item determined during the preliminary test was not possible.
Qualifier:
according to guideline
Guideline:
EU Method A.6 (Water Solubility)
Version / remarks:
Adopted 24 January 2014.
Deviations:
no
Qualifier:
according to guideline
Guideline:
other: Guidance on information requirements and chemical safety assess-ment Chapter R.7a: Endpoint specific guidance.
Version / remarks:
REACH Guidance Document from July 2017.
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
flask method
Specific details on test material used for the study:
PROPERTIES OF TEST MATERIAL
LogPow: < 0.3 (GLP study 19100101G930 performed at LAUS GmbH).
Key result
Water solubility:
>= 1 084.3 g/L
Loading of aqueous phase:
3 500 g/L
Temp.:
20 °C
pH:
>= 2.02 - <= 2.05
Remarks on result:
completely miscible
Conclusions:
The solubility of the test item in water was stated as ≥ 1084.3 g/L at 20.0ºC ± 0.5ºC.
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
20.03.2020
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 limited documentation / justification
Justification for type of information:
1. Software: QSAR Toolbox 4.3.1
2. Data gap filling method: SAR/QSAR prediction
3. QSAR model: Water Solubility (EPISUITE) (v.1.0)
4. SMILES used as input for the model: C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.OC(CC(=O)O[Fe]1OC(=O)CC(O)(CC([O-])=O)C(=O)O1)(CC(=O)O[Fe]1OC(=O)CC(O)(CC([O-])=O)C(=O)O1)C([O-])=O
5. The QSAR Toolbox prediction is attached in the "Attached justification".
Principles of method if other than guideline:
1. Software:
QSAR Toolbox 4.3.1
2. Data gap filling method: SAR/QSAR prediction
3. QSAR model: Water Solubility (EPISUITE) (v.1.0)
Specific details on test material used for the study:
SMILES: C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.OC(CC(=O)O[Fe]1OC(=O)CC(O)(CC([O-])=O)C(=O)O1)(CC(=O)O[Fe]1OC(=O)CC(O)(CC([O-])=O)C(=O)O1)C([O-])=O
Key result
Water solubility:
1 000 000 mg/L
Conc. based on:
not specified
Remarks on result:
other: QSAR predicted value
Conclusions:
The predicted value for water solubility is 1E+06 mg/L.

Description of key information

The solubility of the test item in water was stated as ≥ 1084.3 g/L at 20.0ºC ± 0.5ºC (OECD 105)

The predicted value for water solubility is 1E+06 mg/L (QSAR study).

Key value for chemical safety assessment

Water solubility:
1 084.3 g/L
at the temperature of:
20 °C

Additional information