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Vapour pressure

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Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2012-07-16
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:
Estimation of vapour pressure using MPBWIN v1.42 software
GLP compliance:
no
Type of method:
other: QSAR-Calculation
Specific details on test material used for the study:
SMILES: CCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCC
Key result
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: QSAR predicted value: The substance is within the applicability domain of the model.
Key result
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: QSAR predicted value: The substance is within the applicability domain of the model.

Model:  MPBPwin v1.42
Substance:  ditetradecyl peroxydicarbonate
CAS-#:  53220-22-7
SMILES:  CCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCC
Molecular weight (g/mol): 514.7779
Melting Point (experimental data):
Boiling Point (experimental data):
           
  Molecular weight (g/mol)    
Minimum Maximum Average
Training set 16.04 943.17 194.22
Validation set 73.14 504.12 277.8
Assessment of molecular weight Molecular weight within range of training set.
 
             
Assessment of the Estimation Accuracy No experimental Melting and or Boiling point was available. Therefore, the estimate may be less accurate
Conclusions:
The vapour pressure of ditetradecyl peroxydicarbonate was calculated to be 0.000000000915 Pa at 25 °C using MPBPWIN v1.42. The substance is within the applicability domain of the model.
Executive summary:

The vapour pressure was calculated using MBBPWIN v1.42 as part of EPISuite v4.10 from US Environmental Protection Agency.

Using MBBPWIN v1.42 the vapour pressure of the test item was calculated to be 0.000000000915 Pa at 25 °C .

 

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 justification 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:
vapour pressure
Data waiving:
study technically not feasible
Justification for data waiving:
the study does not need to be conducted for organic peroxides
other:

Description of key information

The vapour pressure was calculated using MPBPWIN software v1.42 (part of EPIWIN).The vapour pressure of ditetradecyl peroxydicarbonate was calculated to be 9.15e-10 Pa at 25 °C.

Key value for chemical safety assessment

Vapour pressure:
0 Pa
at the temperature of:
25 °C

Additional information

In accordance with section R.7.1.5.4 second draft (of update to generate Version 2.0) FOR RAC of guidance on information requirements and chemical safety assessment Chapter R.7a: Endpoint specific guidance the test on vapour pressure was waived. As mentioned section R.7.1.5.4: “For substance which decompose during measurement or which is unstable or explosive, determination of the vapour pressure may not be technically possible. This also applies to self-reactive substances and organic peroxides.” Ditetradecyl peroxydicarbonate is classified as organic peroxide. In addition the substance decomposes under heating. The self accelerating decomposition temperature (SADT) was determined to be 35°C. Thus, the study was waived as it is technically not feasible to determine the vapour pressure of Ditetradecyl peroxydicarbonate. Thus the determination of the vapour pressure was replaced by a theoretical estimation. The vapour pressure was calculated using MPBPWIN software v1.42 (part of EPIWIN).The vapour pressure of ditetradecyl peroxydicarbonate was calculated to be 9.15 e-10 Pa at 25°C.