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EC number: 848-536-1 | CAS number: 28911-49-1
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- from 2020-03-05 to 2020-06-05
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Version / remarks:
- 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Version / remarks:
- 440/2008/EC, 30 May 2008
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Key result
- Water solubility:
- < 0.55 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- pH:
- 6.28
- Conclusions:
- The water solubility of the test item was determined to be < 0.55 mg/L at 25 °C and a pH value of 6.28.
- Executive summary:
A study was conducted according to OECD Test Guideline 105 (1995) and Regulation EC No. 440/2008 Method A.6.The preliminary test at room temperature showed, that the water solubility of the test item was < 0.55 mg/L at 25 °C and a pH of 6.28.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2020-06-22
- 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:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- Calculation using WSKOWWIN v1.42 as part of EPISUITE
- GLP compliance:
- no
- Type of method:
- other: Calculation
- Specific details on test material used for the study:
- SMILES: C[Si](OCC(N)CC)(OCC(N)CC)OCC(N)CC
- Key result
- Water solubility:
- 1.965 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model. The calculation based on the uncharged molecule.
- Conclusions:
- Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 1.965 mg/L at 25 °C. The substance is within the applicability domain of the model.
- Executive summary:
The water solubility was calculated using WSKOWWIN v1.42 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 1.965 mg/L at 25 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and jsutification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
Referenceopen allclose all
Amount of test item [mg] |
Total volume of added water [mL] |
Time in ultrasonic bath [min] |
Remark |
104.37 |
0.1 |
--- |
not dissolved |
0.6 |
--- |
not dissolved |
|
1.6 |
3 |
not dissolved |
|
3.6 |
3 |
not dissolved |
|
13.6 |
2 |
not dissolved |
|
100.0 |
6 |
not dissolved |
|
9.73 |
100.0 |
Stirred for 90 h |
not dissolved |
3.25 |
250.0 |
Stirred for 90 h |
not dissolved |
4.56 |
500.0 |
Stirred for 90 h |
not dissolved |
0.55 |
1000.0 |
Stirred for 45 h |
not dissolved pH = 6.28 (24.9 °C) |
In the preliminary test the test item forms milky to turbid solutions in any ratio down to a concentration of 0.55 mg/L. Due to this result, it can be stated that the test item has a water solubility < 0.55 mg/L.
Water Sol from Kow (WSKOW v1.42) Results:
========================================
Water Sol: 1.965 mg/L
SMILES : C[Si](OCC(N)CC)(OCC(N)CC)OCC(N)CC
CHEM :
MOL FOR: C13 H33 N3 O3 Si1
MOL WT : 307.51
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : -0.89
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 6.00 (user entered)
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction
Melting Pt (Tm) = -90.00 deg C (Use Tm = 25 for all liquids)
Correction(s): Value
-------------------- -----
Amine, aliphatic 0.838
Log Water Solubility (in moles/L) : -5.195
Water Solubility at 25 deg C (mg/L): 1.965
Description of key information
The water solubility of the test item was determined to be < 0.55 mg/L at 25 °C and a pH value of 6.28. Additionally, the water solubility was calculated using WSKOWWIN v1.42 to be 1.965 at 25 °C.
Key value for chemical safety assessment
- Water solubility:
- 1.965 mg/L
- at the temperature of:
- 25 °C
Additional information
A study was conducted according to OECD Test Guideline 105 (1995) and Regulation EC No. 440/2008 Method A.6.The preliminary test at room temperature showed, that the water solubility of the test item was < 0.55 mg/L at 25 °C and a pH of 6.28.Additionally, the water solubility was calculated using WSKOWWIN v1.42 as part of EPISuite v4.11 from US Environmental Protection Agency. Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 1.965 mg/L at 25 °C (EPI Suite, 2014). The QSAR value is used for the chemical safety assessment as worst case approach.
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