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Physical & Chemical properties

Boiling point

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Endpoint:
boiling point
Data waiving:
study scientifically not necessary / other information available
Justification for data waiving:
the study does not need to be conducted because the substance is a solid which decomposes before boiling
Reason / purpose:
data waiving: supporting information
Reason / purpose:
data waiving: supporting information
Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
supporting study
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
EPI Suite version 4.11

2. MODEL (incl. version number)
Mpbpwin v. 1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: Mpbpwin Model version 1.43
The model estimates the normal boiling point using an adaptation of the Stein and Brown method (S.E. Stein and R.L. Brown, Estimation of normal boiling points from group contributions, 1994, J. Chem. Inf. Comput. Sci. 34: 581-7). Mpbpwin incorporates additional extensions to Stein and Brown method such as new group contributions and correction factors for specific types of compounds. The original training and validation set statistics are not available, the model performance were tested on a test set of 5890 compounds, resulting in a correlation coefficient (R²) of 0.935.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Type of method:
other: QSAR
Boiling pt.:
528.27 °C
Atm. press.:
1 013 hPa

QSAR result; no information is given on decomposition and decomposition temperature. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Remarks on structure: The EPI Suite software does not consider Cis–trans isomerism and remove this information already while importing the SMILES string.

Description of key information

Decomposition starts at 180 °C and ca. 1013 hPa

Key value for chemical safety assessment

Additional information

The boiling point was estimated to be 528.27 °C at 1013 hPa by means of (Q)SAR (EPI Suite 4.11, Mpbpwin v. 1.43).