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EC number: 802-788-9 | CAS number: 127090-71-5
Water solubility
Administrative data
Link to relevant study record(s)
- 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:
- 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: NCCOC(OCCN)(C)C
- Key result
- Water solubility:
- 1 000 g/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 1000 g/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 1000 g/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.
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- from 2020-02-11 to 2020-04-29
- 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:
- other: Preliminary test
- Key result
- Incubation duration:
- 17 h
- Temp.:
- 25 °C
- pH:
- >= 11.88 - <= 13.57
- Remarks on result:
- other: The test item is miscible with water. However, the solubility could not be determined.
- Conclusions:
- The test item is well miscible with water. Test item:water ratios of 10:90, 50:50 formed a stable turbid solution with no separation of two phases. For a ratio 90:10 % (v/v) a clear solution was observed.
- Executive summary:
A study was conducted according to OECD Guideline No. 105 and Regulation (EC) No 440/2008, method A.6. No saturation concentration was found in the preliminary test.To further investigate the miscibility of the test item, additional tests with test item:water ratios of 10:90, 50:50 and 90:10 % (v/v) were carried out. Test item:water ratios of 10:90, 50:50 formed a stable turbid solution with no separation of two phases. For a ratio 90:10 % (v/v) a clear solution was observed. The test item is well miscible with water.
Referenceopen allclose all
Water Sol from Kow (WSKOW v1.42) Results:
========================================
Water Sol: 1e+006 mg/L
SMILES : NCCOC(OCCN)(C)C
CHEM :
MOL FOR: C7 H18 N2 O2
MOL WT : 162.23
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : -0.58
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: -0.58
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s): Value
-------------------- -----
Amine, aliphatic 1.008
Log Water Solubility (in moles/L) : 1.117
Log Water Solubility (in moles/L) : 0.790 (Applied Upper Limit)
Water Solubility at 25 deg C (mg/L): 1e+006
The preliminary test at room temperature showed, that the test item forms a slightly turbid mixture at a concentration of 1092 g/L. Due to the small amount of water it could not be evaluated, if the test item was completely dissolved or not.
To further investigate the miscibility of the test item, additional tests with test item:water ratios of 10:90, 50:50 and 90:10 % (v/v) were carried out. The tests showed that the test item formed a stable turbid solution with no separation of two phases for the ratios of 10:90 and 50:50 % (v/v) at ambient temperature. For the ratio 90:10 % (v/v) a clear solution was observed.
Ratio (test item: water) [v/v] |
pH |
Temperature |
Remark |
10:90 |
11.88 |
24.1 °C |
Turbid solution |
50:50 |
12.76 |
24.6 °C |
Turbid solution |
90:10 |
13.57 |
27.4 °C |
Clear solution |
Description of key information
Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 1000 g/L at 25 °C. The substance is within the applicability domain of the model.
Key value for chemical safety assessment
- Water solubility:
- 1 000 g/L
- at the temperature of:
- 25 °C
Additional information
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 1000 g/L at 25 °C (EPI Suite, 2014). The good water solubility is supported by an experimental study (consilab, 2020) which showed that the test item is miscible with water.
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