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Water solubility

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Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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: REACH guidance on QSAR R.6
Deviations:
no
Principles of method if other than guideline:
Calculation using WATERNT v1.01 as part of EPISUITE
GLP compliance:
no
Type of method:
other: Calculation
Specific details on test material used for the study:
SMILES notation: CC(=O)OOC(C)(C)C
Key result
Water solubility:
12 124 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 WATERNT v1.01 the water solubility of the test item was calculated to be 12124 mg/L at 25 °C. The substance is within the applicability domain of the model.
Executive summary:

The water solubility was calculated using WATERNT v1.01 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using WATERNT v1.01 the water solubility of the test item was calculated to be 12124 mg/L at 25 °C (EPI Suite, 2017).

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 isapplicable to thequery 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 isrelevant for theregulatory purpose.

 

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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: REACH Guidance on QSAR R.6
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 notation: CC(=O)OOC(C)(C)C
Key result
Water solubility:
3 878 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 3878 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 3878 mg/L at 25 °C (EPI Suite, 2017).

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 isapplicable to thequery 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 isrelevant for theregulatory 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

No study on water solubility is available, as the substance is hydrolytically unstable. Two QSAR calculations were made. Because of the known log Kow the WSKOW method is more robust and also worst case, which calculates a water solubility of 3878 mg/L at 25°C.

Key value for chemical safety assessment

Water solubility:
3 878 mg/L
at the temperature of:
25 °C

Additional information

Two QSAR calculations are available:

-         WSKOW, which calculates with the known log Kow of 1.6. The final water solubility is 3878 mg/L at 25°C.

-         WATERNT, which uses the structure of the test item and calculates a water solubility of 12124 mg/L at 25 °C.

As the WSKOW method is more robust and also is the worst case value, it is used for further calculation.