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Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
29-Nov-2017 to 01-Feb-2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study with acceptable restrictions
Qualifier:
according to
Guideline:
OECD Guideline 105 (Water Solubility)
Qualifier:
according to
Guideline:
EU Method A.6 (Water Solubility)
GLP compliance:
yes (incl. certificate)
Remarks:
LANDESANSTALT FÜR UMWELT, MESSUNGEN UND NATURSCHUTZ BADEN-WÜRTTEMBERG
Type of method:
flask method
Water solubility:
< 10.2 mg/L
Remarks on result:
other: ambient temperature, pH not provided in report.
Details on results:
Temperature described as ambient and pH assumed to be 7.

Results

PreliminaryTest

 

Results for the preliminary test with about 10 mg test item are presented in the Table.

 

Test Item

[mg]

total volume of ultra- pure water

[ml]

time of shaking

[min]

remarks

 

 

10.2

100

10

Test item is not dissolved, foam formation, emulsion

200

10

Test item is not dissolved, foam formation, emulsion

500

10

Test item is not dissolved, foam formation, emulsion

1000

10

Test item is not dissolved, foam formation, emulsion

< 10.2 mg/L

1000

1440

Test item is not dissolved, foam formation, emulsion

< 10.2 mg/L

1000

7200

Test item is not dissolved, foam formation, emulsion

< 10.2 mg/L

Due to detection of micelles by light scattering the solution was considered as emulsion. The detection was carried out by means of a laser pointer.Therefore the approximate solubility of the test item was estimated to be below 10.2 mg/L.

 

The test was stopped since the remaining undissolved test item was hard to see and therefore in further dilution steps could not be decided whether the test item is dissolved or not.

The approximate solubility of the test item was determined to be below 10.2 mg/L.

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:
1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
WSKOWWIN v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments" section.

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Reason / purpose:
reference to other study
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: WSKOWWIN v1.42
The water solubility of organic compounds is estimated starting from the log octanol-water partition coefficient (log Kow). 12 compound classes are identified, associated to corrections factors, and used in a multi-linear regression including log Kow and melting point and/or molecular weight. The water solubility is then estimated with one of two possible equations. For more information see ‘attached justification’ and/or 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (1450 molecules) and for the external validation (85 and 817 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'Any other information on materials and methods incl. tables'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks'
GLP compliance:
no
Type of method:
other: QSAR
Water solubility:
1.26 mg/L
Temp.:
25 °C
Remarks on result:
other: QSAR result, no information on pH available.
Water solubility:
0.001 mg/L
Temp.:
25 °C
Remarks on result:
other: QSAR result, no information on pH available.
Remarks:
The estimated water solubility is above the upper limit of the model. The value of this limit is used.

SMILES string used for calculation: CCCCCCCCCCOCCOCCOCCOC(=O)CC(S(=O)(=O)O)C(=O)O 

(C10, EO=3)

Log Kow used by Water solubility estimates: 2.68 (calculated)

Melting point was not available. The appropriate equation was used.

Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

Correction(s): Value

S(=) Type: -1.051

Acid, aliphatic: 0.395

Log water solubility (in moles/L): -5.572

Water solubility at 25 deg C (mg/L): 1.26

SMILES string used for calculation: CCCCCCCCCCCCCCCCOCCOC(=O)CC(S(=O)(=O)O)C(=O)O

(C16, EO=1)

Log Kow used by Water solubility estimates: 6.17 (calculated)

Melting point was not available. The appropriate equation was used.

Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

Correction(s): Value

S(=) Type: -1.051

Acid, aliphatic: 0.395

Log water solubility (in moles/L): -8.529

Water solubility at 25 deg C (mg/L): 0.001381

Description of key information

1.381E-03 to 1.26 mg/L (QSAR, WSKOWWIN v1.42)

Key value for chemical safety assessment

Additional information

A range of water solubility values (1.381E-03 to 1.26 mg/L) was obtained for the test substance using an appropriate calculation method. In a supporting study (experimental) the solubility in both test media was found to be < 10.2 mg/L (flask method, OECD 105).