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Water solubility

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2020-11-02
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
yes
Remarks:
No saturated solution could be prepared. For the determination of water solubility, a miscibility (homogeneity) test was performed. This process deviates from the guideline but is considered scientifically valid.
Qualifier:
according to guideline
Guideline:
EU Method A.6 (Water Solubility)
Deviations:
yes
Remarks:
No saturated solution could be prepared. For the determination of water solubility, a miscibility (homogeneity) test was performed. This process deviates from the guideline but is considered scientifically valid.
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7840 (Water Solubility)
Deviations:
yes
Remarks:
No saturated solution could be prepared. For the determination of water solubility, a miscibility (homogeneity) test was performed. This process deviates from the guideline but is considered scientifically valid.
GLP compliance:
yes (incl. QA statement)
Type of method:
other: Miscibility test
Key result
pH:
>= 7 - <= 8.58
Remarks on result:
completely miscible
































































Test Item (mL)



Water (mL)



Observation



pH value



1.0



9.0



clear, homogeneous single-phase liquid



8.40



1.0



9.0



clear, homogeneous single-phase liquid



8.58



1.0



9.0



clear, homogeneous single-phase liquid



8.21



1.0



1.0



clear, homogeneous single-phase liquid



8.10



1.0



1.0



clear, homogeneous single-phase liquid



8.52



1.0



1.0



clear, homogeneous single-phase liquid



8.53



4.5



0.5



clear, homogeneous single-phase liquid



7.17



4.5



0.5



clear, homogeneous single-phase liquid



7.00



4.5



0.5



clear, homogeneous single-phase liquid



7.13


Conclusions:
The test item is completely miscible with water.
Executive summary:

A study was conducted according to OECD 105, Regulation (EU) No. 440/2008, Method A.6 and OPPTS 830.7840 to determine the water solubility of the test item. Because no saturated solution could be prepared, a miscibility test was performed. The test item forms a homogeneous mixture with water in test item : water ratios of 1 : 9, 9 : 1 and 1 : 1. In conclusion the test item is completely miscible with water.


 

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2020-02-04
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: O(CCO)CC=C
Key result
Water solubility:
454 000 mg/L
Conc. based on:
test mat.
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 4.54e5 at 25 °C. Hence, the substance is considered as fully miscible with water. 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 4.54x105 at 25 °C (EPI Suite, 2014). Hence, the substance is considered as fully miscible with water.

 

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 test item is completely miscible with water.


 

Key value for chemical safety assessment

Water solubility:
454 000 mg/L
at the temperature of:
25 °C

Additional information

An experimental study was conducted according to OECD 105, Regulation (EU) No. 440/2008, Method A.6 and OPPTS 830.7840 to determine the water solubility of the test item. Because no saturated solution could be prepared, a miscibility test was performed. The test item forms a homogeneous mixture with water in test item : water ratios of 1 : 9, 9 : 1 and 1 : 1. In conclusion the test item is completely miscible with water.


Additionally, the water solubility of the test item was calculated using WSKOW v1.42 to be 4.54x10^5 mg/L. This value is used as key value for chemical safety assessment.