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EC number: 258-436-4
CAS number: 53220-22-7
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.
ConcentrationReplicate I (µg/L)
ConcentrationReplicate II (µg/L)*
ConcentrationReplicate III (µg/L)*
* 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.
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.
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.
Water Sol from Kow (WSKOW v1.42) Results:
Water Sol: 1.268e-008 mg/L
SMILES : CCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCC
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)
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -13.608
Water Solubility at 25 deg C (mg/L): 1.268e-008
The water solubility was calculated using
WSKOWWIN v1.42 as part of EPISuite v4.11 from US Environmental
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
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
For assessment and jsutification of these 4
requirements the QMRF and QPRF files were developed and attached to this
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.
The water solubility of the test item has a maximum water solubility of 5 μg/L at 20 °C.
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.
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