Registration Dossier
Registration Dossier
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EC number: 231-388-1 | CAS number: 7526-26-3
Flash point
Administrative data
Link to relevant study record(s)
- Endpoint:
- flash point, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 18 MAY 2022
- 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:
- 1. SOFTWARE
T.E.S.T QSAR v5.1
2. MODEL (incl. version number)
Consensus
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CP(=O)(Oc1ccccc1)Oc1ccccc1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the QMRF attached under 'Attached justification'.
5. APPLICABILITY DOMAIN
Please refer to the QPRF attached under 'Attached justification'. - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs Chapter R.6
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- Software tool(s) used including version: T.E.S.T QSAR v5.1
- Model(s) used: Consensus
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' - Specific details on test material used for the study:
- CP(=O)(Oc1ccccc1)Oc1ccccc1
- Flash point:
- 160.54 °C
- Remarks on result:
- other: no pressure details given in the QSAR calculation
- Conclusions:
- The flash point of the test item was calculated to be 160.54 °C using the US- EPA software T.E.S.T consensus method.
- Executive summary:
The flash point of the test item was calculated to be 160.54 °C using the US- EPA software T.E.S.T consensus method. The prediction was in the applicability domain of the model.
- Endpoint:
- flash point of flammable liquids
- Remarks:
- low melting point solid (melting point: 35.6°C)
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Principles of method if other than guideline:
- The result is mentioned in online chemical database website. However, it lacks detail of method.
- Flash point:
- 110 °C
- Remarks on result:
- other: No details of pressure
- Interpretation of results:
- other: EU GHS criteria not
- Conclusions:
- The flash point of test item determined to be 110 °C
- Executive summary:
Based on chemical database website, flash point of test item determinded to be 110 °C .
- Endpoint:
- flash point of flammable liquids
- Remarks:
- low melting point solid (melting point: 35.6°C)
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 2021
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Principles of method if other than guideline:
- The result is mentioned in SDS. However, it lacks detail of method.
- Flash point:
- 110 °C
- Remarks on result:
- other: No details of pressure
- Interpretation of results:
- other: EU GHS criteria not met
- Conclusions:
- The flash point of test item determined to be 110 °C
- Executive summary:
Based on data in SDS provided from the company, flash point of test item determinded to be 110 °C .
Referenceopen allclose all
| Method | Predicted value °C |
| Hierarchical clustering | 126.52 |
| Group contribution | 157.61 |
| Nearest neighbor | 197.50 |
In the consensus method, the predicted value is simply the average value from the other QSAR methodologies(above table). The predicted flash point is calculated to be 160.54 °C.
Description of key information
There are 3 different results for flash point. SDS data that was provided from the company shows 110 °C. Online published data also shows flash point of 110°C. QSAR calculation estimated 160.54 °C using the US- EPA software T.E.S.T consensus method. In QSAR data flash point of experimental value was indicated as 110°C. Thus, it concludes flash point of test item is 110°C. According to GHS criteria test item is not considered as flammable.
Key value for chemical safety assessment
- Flash point at 101 325 Pa:
- 110 °C
Additional information
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