Registration Dossier

Physical & Chemical properties

Boiling point

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
key 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
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.:
735.76 °C
Atm. press.:
ca. 1 013 hPa
Remarks on result:
other: C18-C18 constituent
Boiling pt.:
712.55 °C
Atm. press.:
ca. 1 013 hPa
Remarks on result:
other: C18-C16 constituent
Boiling pt.:
689.34 °C
Atm. press.:
ca. 1 013 hPa
Remarks on result:
other: C16-C16 constituent

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".

Description of key information

> 680 °C. It is expected that decomposition will occur before boiling (QSAR, EPI Suite 4.11, Mpbpwin v1.43)

Key value for chemical safety assessment

Additional information