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EC number: 684-597-9 | CAS number: 1072005-10-7
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- February 2019
- Reliability:
- 1 (reliable without restriction)
- 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: ECHA 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:
- Estimation of vapour pressure using MPBPwin v1.43 as part of EPISuite
- GLP compliance:
- no
- Type of method:
- other: calculation
- Specific details on test material used for the study:
- SMILES:O=C(OCCCOC(=O)CCCCCCC)CCCCCCC
- 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.
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0.011 Pa
- Remarks on result:
- other: QSAR predicted value: The substance is within the applicability domain of the model.
- Conclusions:
- Using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 0.011 Pa at 25 °C. The substance is within the applicability domain of the model.
- Executive summary:
The vapour pressure was calculated using MPBPWIN v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 0.011 Pa 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 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
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- February 2019
- Reliability:
- 1 (reliable without restriction)
- 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: ECHA 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:
- Estimation of vapour pressure using MPBPwin v1.43 as part of EPISuite
- GLP compliance:
- no
- Type of method:
- other: calculation
- Specific details on test material used for the study:
- SMILES: CCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC
- 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.
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0.001 Pa
- Remarks on result:
- other: QSAR predicted value: The substance is within the applicability domain of the model.
- Conclusions:
- Using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 0.00055 Pa at 25 °C. The substance is within the applicability domain of the model.
- Executive summary:
The vapour pressure was calculated using MPBPWIN v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 0.00055 Pa 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 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.
Referenceopen allclose all
| Model: | MPBPwin v1.43 | |||||
| Substance: | 3-octanoyloxypropyl octanoate | |||||
| CAS-#: | 56519-71-2 | |||||
| SMILES: | O=C(OCCCOC(=O)CCCCCCC)CCCCCCC | |||||
| Molecular weight (g/mol): | 328.5 | |||||
| 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. | |||||
Model: |
MPBPwin v1.43 |
||
Substance: |
3-decanoyloxypropyl decanoate |
||
CAS-#: |
not available |
||
SMILES: |
CCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC |
||
Molecular weight (g/mol): |
384.6 |
||
|
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. |
||
Description of key information
No data on the test item is available. With two components of the UVCB the following results were calculated:
Vapour pressure (3-octanoyloxypropyl octanoate): 0.011 Pa
Vapour pressure (3-decanoyloxypropyl decanoate): 0.00055 Pa
Key value for chemical safety assessment
- Vapour pressure:
- 0.006 Pa
- at the temperature of:
- 25 °C
Additional information
No data on the test item is available. With two components of the UVCB the following results were calculated:
The vapour pressure was calculated using MPBPWIN v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using MPBPWIN v1.43 the vapour pressure of the test items was calculated to be 0.011 and 0.00055 Pa 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 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.
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