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Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting 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
GLP compliance:
no
Type of method:
other: Calculation
Specific details on test material used for the study:
SMILES : O=CC(C)(C)COC(=O)CCCCCCCCCCC
Key result
Water solubility:
0.679 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 0.679 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 0.679 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:
key study
Study period:
2004-08-17 to 2005-08-09
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
EU Method A.6 (Water Solubility)
Version / remarks:
Directive 69/92/EEC; July 31st, 1992
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Version / remarks:
July 27th, 1995
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
column elution method
Remarks on result:
other: decomposes
Details on results:
A defined value for the solubility in water could not be determined. This is due to the test item properties: hydrolysis prevents the reaching of a solubility equilibrium.
The test item reacts with oxygen-free water in approx. 60 minutes to products other than the carbon acid, the latter being a product of the reaction with oxygen.

Findings: 


In the pre-test, a solubility of the test item below 10 mg/L was determined. Also, according to the sponsor’s information solubility was given as approx.1.74 mg/L. Therefore, the column elution method was chosen. Because of the properties of the test item, which consists of a oily liquid with low viscosity, no suitable carrier could be found: when glass beads or sand were coated with the test item, the test item was swimming up as soon as water was given onto the carrier, moving against the flow. Therefore, the slow-stirring-method was chosen (draft OECD guideline, originally developed for the determination of log Pow) which avoids the formation of emulsions. In the main study, approx. 6 ml test item were given on 850 mL H2O under nitrogen and stirred at 20.0 ± 0.5 °C. Samples of all vessels showed values below LOQ of the analytical method (< 0.1 mg/L).


An additional experiment investigating the stability of the test item in water showed, that after spiking of deionized water giving a nominal concentration of 0.26 mg/L, the test item hydrolyses rapidly in contact with water, even in the absence of oxygen. The highest measured value in the stability experiment was 0.22 mg/L. This concentration may not be taken as solubility value, because spiking is not a suitable method for the determination of water solubility. Therefore, no solubility in equilibrium can be stated as hydrolysis of the test item is so fast.

Conclusions:
For Aldehyde L, a defined value for the solubility in water could not be determined. This is due to the test item properties: hydrolysis prevents the reaching of a solubility equilibrium.
Executive summary:

The determination of the water solubility of Aldehyde L was performed according to EU Method A.6 and OECD Guideline 105. A defined value for the solubility in water could not be determined. This is due to the test item properties: hydrolysis prevents the reaching of a solubility equilibrium. The test item reacts with oxygen-free water in approx. 60 minutes to products other than the carbon acid, the latter being a product of the reaction with oxygen. Therefore, no solubility in equilibrium can be stated as hydrolysis of the test item is so fast.

Description of key information

The water solubility of the test item was calculated to be 0.679 mg/L at 25 °C.

Key value for chemical safety assessment

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

Additional information

The determination of the water solubility of Aldehyde L was performed according to EU Method A.6 and OECD Guideline 105. A defined value for the solubility in water could not be determined. This is due to the test item properties: hydrolysis prevents the reaching of a solubility equilibrium. The test item reacts with oxygen-free water in approx. 60 minutes to products other than the carbon acid, the latter being a product of the reaction with oxygen.Therefore, no solubility in equilibrium can be stated as hydrolysis of the test item is so fast. The estimation of the water solubility of Aldehyde L was performed using US EPA EPIWIN WSKOW (version 1.41) program. A water solubility of 0.679 mg/L at 25 °C was estimated for Aldehyde L.