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Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
weight of evidence
Study period:
2012-06-18 to 2012-06-22
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
GLP and guideline study. However, it is unclear if the measured water solubility refers to the test substance itself or to its impurities. Analytical measurements in the course of aquatic toxicity studies with the test substance showed that the amount of test substance that is quantifiable is below the limit of quantification of the analytical method. Furthermore, for preparation of the test substance in this water solubility study ultrasonication is used, which is considered to be a high-energy "stirring method" that is supposed to produce a suspended solution having a higher amount of test item in the medium. In conclusion, this measured value is not taken into account for risk assessment.
Qualifier:
according to
Guideline:
OECD Guideline 105 (Water Solubility)
Version / remarks:
July 27, 1995
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.6 (Water Solubility)
Version / remarks:
31 May 2008
Deviations:
no
Qualifier:
according to
Guideline:
EPA OPPTS 830.7840 (Water Solubility)
Version / remarks:
March 1998
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
flask method
Water solubility:
0.023 g/L
Temp.:
20 °C
pH:
5.8
Remarks on result:
other: confidence interval (95%): ± 0.005
Water solubility:
0.025 g/L
Temp.:
25 °C
Remarks on result:
other: Estimation of the water solubility using EUSES.
Details on results:
The water solubility of ditetradecyl peroxydicarbonate was determined to be 0.023 ± 0.005 g/L (95% confidence interval) at 20 °C ± 0.5 °C.
Conclusions:
The water solubility of ditetradecyl peroxydicarbonate was determined to be 0.023 ± 0.005 g/L (95 % confidence interval) at 20 °C ± 0.5 °C using the flask method for the performance of the main test. Thus, ditetradecyl peroxydicarbonate was considered to be slightly soluble.
Executive summary:

The water solubility of ditetradecyl peroxydicarbonate was determined according to EU method A.6, OECD Guideline 105, and EPA OPPTS 830.7840 guideline. The water solubility of ditetradecyl peroxydicarbonate was determined to be 0.023 ± 0.005 g/L (95 % confidence interval) at 20 °C ± 0.5 °C using the flask method for the performance of the main test. Thus, ditetradecyl peroxydicarbonate was considered to be slightly soluble.

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:
other: REACH guidance on QSARS 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: CCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCC
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
Remarks on result:
other: The substance is within the applicability domain of the model. The calculation is based on the uncharged molecule.
Conclusions:
Using WSKOWWIN v1.42 the water solubility of the test item was calculated to be < 1 ng/L (4.441E-09 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 < 1 ng/L (4.441E-09 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 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

Using EPI Suite v4.1 software the water solubility of the test substance was estimated to be < 1 ng/L (4.441E-09 mg/L).

Key value for chemical safety assessment

Water solubility:
0.001 µg/L
at the temperature of:
25 °C

Additional information

Using EPI Suite v4.1 software the water solubility of the test substance was estimated to be < 1 ng/L (4.441E-09 mg/L).

In another study the water solubility of ditetradecyl peroxydicarbonate was determined according to EU method A.6, OECD Guideline 105, and EPA OPPTS 830.7840 guideline. The water solubility of ditetradecyl peroxydicarbonate was determined to be 0.023 ± 0.005 g/L (95 % confidence interval) at 20 °C ± 0.5 °C using the flask method for the performance of the main test. Thus, ditetradecyl peroxydicarbonate was considered to be slightly soluble. However, it is unclear if the measured water solubility refers to the test substance itself or to its impurities. Analytical measurements in the course of aquatic toxicity studies with the test substance showed that the amount of test substance that is quantifiable is below the limit of quantification of the analytical method. Furthermore, for preparation of the test substance in this water solubility study ultrasonication is used, which is considered to be a high-energy "stirring method" that is supposed to produce a suspended solution having a higher amount of test item in the medium. In conclusion, this measured value is not taken into account for risk assessment.

Thus, for chemical safety assessment the water solubility at 25 °C was considered to be very low (< 1 ng/L, below the limit of detection/quantification).