Ditetradecyl peroxydicarbonate

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

from 2020-01-14 to 2020-01-24

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

comparable to guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

yes

Remarks:

The flask method was adapted by using slow-stirring conditions.

GLP compliance:

no

Type of method:

flask method

Key result

Water solubility:

< 5 µg/L

Conc. based on:

test mat.

Loading of aqueous phase:

80 mg/L

Incubation duration:

>= 1 - <= 11 d

Temp.:

20 °C

pH:

6.4

In the definitive test samples were taken 1, 2, 3, 4, 7, 9 and 11 days after addition of the test substance. The determined results for water solubility of the test substance were below the limit of quantification (LOQ), however on some occasions above the limit of detection (LOD). Therefore, no figure for the water solubility could be determined that falls 100% within the strict validation criteria of the analytical method. An indication that the maximum achievable water solubility falls in the range of 1-5 μg/L (<LOQ but >LOD) was however obtained.

Time (days)	Concentration Replicate I (µg/L)	Concentration Replicate II (µg/L)*	Concentration Replicate III (µg/L)*	Average conc. (µg/L)*
1	< LOD	3.2*	< LOD	3.2*
2	outlier	outlier	outlier	outlier
3	< LOD	< LOD	4.1*	4.1*
4	5.3*	1.0*	2.2*	2.8*
7	< LOD	0.7*	< LOD	0.7*
9	< LOD	< LOD	< LOD	< LOD
11	< LOD	4.4*	< LOD	4.4*

* values are below LOQ, however above LOD

LOD= 0.5 µg/L

LOQ = 10 µg/L (due to dilution)

Note, on day two there were outliers removed from the data.

Conclusions:

The water solubility of the test item has a maximum water solubility of 5 μg/L at 20 °C.

Executive summary:

A study was carried out according to an adapted OECD 105 guideline applying the flask method, using slow-stirring conditions. The amount of test substance used in the test was 80 mg. The test item on the water surface was in motion but not violently pulled down into the stirrer in order to avoid emulsion / dispersion or physical pulverization of the test material. At the time points 1, 2, 3, 4, 7, 9, 11 days after addition of the test substance, the solution was stopped and left to rest for approximately 10 minutes before samples were tapped. In triplicate about 10 mL was sampled from the bottom of the flask and analysed by HPLC-MS. The measured concentrations were below the limit of quantification (5 µg/L) but on some occasions above the limit of detection (0.5 µg/L). Therefore, it is concluded that the water solubility falls in the range of 1-5 µg/L. The maximum water solubility of 5 μg/L at 20 °C can be used as worst-case value.

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

disregarded due to major methodological deficiencies

Study period:

2012-06-18 to 2012-06-22

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

documentation insufficient for assessment

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

Guideline:

OECD Guideline 105 (Water Solubility)

Version / remarks:

July 27, 1995

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Version / remarks:

31 May 2008

Deviations:

no

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7840 (Water Solubility)

Version / remarks:

March 1998

Deviations:

no

GLP compliance:

yes (incl. QA statement)

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.

Reference 3

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: 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 not within the applicability domain of the model. The calculation is based on the uncharged molecule.

Water Sol from Kow (WSKOW v1.42) Results:

========================================

 

Water Sol: 1.268e-008 mg/L

 

SMILES : CCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCC

CHEM   :

MOL FOR: C30 H58 O6

MOL WT : 514.79

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow  (estimated)  :  13.01

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  13.01

 

Equation Used to Make Water Sol estimate:

Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction

 

Melting Pt (Tm) = 46.00 deg C (Use Tm = 25 for all liquids)

 

Correction(s):         Value

--------------------   -----

No Applicable Correction Factors

 

Log Water Solubility  (in moles/L) :  -13.608

Water Solubility at 25 deg C (mg/L):  1.268e-008

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 not within the applicability domain of the model. Therefore, the estimate may be less 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 < 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

The water solubility of the test item has a maximum water solubility of 5 μg/L at 20 °C.

Key value for chemical safety assessment

Water solubility:

5 µg/L

at the temperature of:

20 °C

Additional information

A study was carried out according to an adapted OECD 105 guideline applying the flask method, using slow-stirring conditions. The amount of test substance used in the test was 80 mg. The test item on the water surface was in motion but not violently pulled down into the stirrer in order to avoid emulsion / dispersion or physical pulverization of the test material. At the time points 1, 2, 3, 4, 7, 9, 11 days after addition of the test substance, the solution was stopped and left to rest for approximately 10 minutes before samples were tapped. In triplicate about 10 mL was sampled from the bottom of the flask and analysed by HPLC-MS. The measured concentrations were below the limit of quantification (5 µg/L) but on some occasions above the limit of detection (0.5 µg/L). Therefore, it is concluded that the water solubility falls in the range of 1-5 µg/L. The maximum water solubility of 5 μg/L at 20 °C can be used as worst-case value.

 

Additionally, the water solubility was calculated using EPI Suite v4.1 software to be < 1 ng/L (4.441E-09 mg/L).

 

In another study the water solubility of the test item was determined according to EU method A.6, OECD Guideline 105, and EPA OPPTS 830.7840 guideline. The water solubility of the test item 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, the test item 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. Therefore, the study is disregarded and the measured value is not taken into account for risk assessment.