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EC number: 700-569-1 | CAS number: 23588-51-4
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- the study does not need to be conducted because the substance is hydrolytically unstable at pH 4, 7 and 9 (half-life less than 12 hours)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2020-02-26
- 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
- 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: CC(C)(CN1CCOCC1)C=O
- Key result
- Water solubility:
- 22 310 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR prediction based on measured logPow. The substance is within the applicability domain of the model. The calculation was based on the uncharged molecule.
- Conclusions:
- Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 2.231E+4 mg/L at 25 °C. The substance is within the applicability domain of the model. Thus the estimation is considered to be accurate.
- 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 2.231E+4 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
Water Sol from Kow (WSKOW v1.42) Results:
Water Sol: 2.231e+004 mg/L
SMILES : CC(C)(CN1CCOCC1)C=O
CHEM : 2,2-Dimethyl-3-(N-morpholino)-propanal
MOL FOR: C9 H17 N1 O2
MOL WT : 171.24
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 0.02
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 1.69 (user entered)
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) : -0.885
Water Solubility at 25 deg C (mg/L): 2.231e+004
Description of key information
The substance is hydrolytically unstable and the water solubility cannot be detrmined experimentally. Thus, a QSAR estimation of the substance was performed. Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be 2.231E+4 mg/L at 25 °C. The substance is within the applicability domain of the model. Thus, the estimation is considered to be accurate.
Key value for chemical safety assessment
- Water solubility:
- 22.31 g/L
- at the temperature of:
- 25 °C
Additional information
According to column 2 of Annex VII Regulation (EC) No 1907/2006 (REACH), the water solubility was not conducted as the substance is hydrolytically instable at pH 4, 7 and 9. For details about hydrolysis please refer to IUCLID section 5.1.2.
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 2.231E+4 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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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