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Vapour pressure

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Endpoint:
vapour pressure
Data waiving:
study technically not feasible
Justification for data waiving:
the study does not need to be conducted for organic peroxides
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018-04-10
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:
The experimental determination of the vapour pressure of the test item 1-methyl-1-phenylethyl peroxyneodecanoate is technically not feasible because the substance decomposes during testing. However, as a vapour pressure value is required for exposure calculations, the QSAR estimated vapour pressure value of the degradation product neodecanoic acid is included as key value for chemical safety assessment.
Qualifier:
according to
Guideline:
other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
Version / remarks:
May 2008
Principles of method if other than guideline:
QSAR prediction using MPBPVP v1.43 of EpiSuite v4.1.
GLP compliance:
no
Type of method:
other: QSAR calculation
Specific details on test material used for the study:
SMILES: CC(C)(C)CCCCCC(=O)O
Key result
Temp.:
25 °C
Vapour pressure:
0.944 Pa
Remarks on result:
other: Modified Grain Method

see QPRF/QMRF

Conclusions:
The vapour pressure of the test item was estimated by QSAR and is 0.944 Pa at 25 °C (Modified Grain Method).
Executive summary:

The calculated vapour pressure of neodecanoic acid is 0.944 Pa at 25 °C. The substance is considered to be in the applicability domain of the model, and despite moderate model accuracy due to the usage of an estimated boiling point and an estimated melting point for vapour pressure prediction, MPBPVP methodology is considered adequate for a regulatory conclusion.

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2018-04-09
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:
The experimental determination of the vapour pressure of the test item 1-methyl-1-phenylethyl peroxyneodecanoate is technically not feasible because the substance decomposes during testing. Therefore, a QSAR estimated value for the vapour pressure is provided as supporting information.
Qualifier:
according to
Guideline:
other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
Version / remarks:
May 2008
Principles of method if other than guideline:
QSAR prediction using MPBPVP v1.43 of EpiSuite v4.1.
GLP compliance:
no
Type of method:
other: QSAR calculation
Specific details on test material used for the study:
SMILES: O=C(OOC(c1ccccc1)(C)C)CCCCCC(C)(C)C
Temp.:
25 °C
Vapour pressure:
0.002 Pa
Remarks on result:
other: Modified Grain Method

see QPRF/QMRF

Conclusions:
The vapour pressure of the test item was estimated by QSAR and is 0.00229 Pa at 25 °C (Modified Grain Method).
Executive summary:

The calculated vapour pressure of 1-methyl-1-phenylethyl peroxyneodecanoate is 0.00229 Pa at 25 °C. The substance is considered to be in the applicability domain of the model, and despite moderate model accuracy due to the usage of an estimated boiling point and an estimated melting point for vapour pressure prediction, MPBPVP methodology is considered adequate for a regulatory conclusion.

Description of key information

In accordance with the ECHA Guidance R.7a (Version 6.0, July 2017), this study does not need to be conducted for substances that decompose during measurement or that are unstable or explosive because determination of the vapour pressure is technically not possible. This applies to organic peroxides.

As a vapour pressure value is required for exposure calculations, the EPISuite estimated vapour pressure value of 0.944 Pa at 25 °C for the degradation product neodecanoic acid is included as key value for chemical safety assessment.

Key value for chemical safety assessment

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

Additional information

1-methyl-1-phenlyethyl peroxyneodecanoate is only marketed together with a phlegmatiser. The test item has a self-accelerating decomposition temperature (SADT) of + 10 °C.

The vapour pressure of the original test item 1-methyl-1 phenylethyl peroxyneodecanoate was calculated by QSAR prediction and is 0.0029 Pa at 25 °C (supporting information).