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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:
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.

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.

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.