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Physical & Chemical properties

Water solubility

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Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2020-06-19
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: NC(COC(C)(OCC(C)N)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.

Description of key information

The water solubility of the test item was determined to be > 1038 g/L at 20 °C and a pH value between 11.83 and 12.91. Moreover, additional tests with test item:water ratios of 10:90, 50:50 and 90:10 % (v/v) showed that the test item was completely dissolved in water in all ratios at ambient temperature.

Key value for chemical safety assessment

Water solubility:
1 038 g/L
at the temperature of:
20 °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 >1038 g/L. The additional tests with test item:water ratios of 10:90, 50:50 and 90:10 % (v/v) showed that the test item was completely dissolved in water in all ratios at ambient temperature. The pH value was measured to be between 11.83 and 12.91. 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 1000 g/L at 25 °C (EPI Suite, 2014). A water solubility of 1038 g/L at 20 °C is used for the chemical safety assessment.