Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Boiling point

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

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 limited documentation / justification
Justification for type of information:
QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction.
Principles of method if other than guideline:
QSAR Estimation
Boiling pt.:
ca. 143 °C
Remarks on result:
other: Experimental Database (EPA)
Boiling pt.:
ca. 156.01 °C
Remarks on result:
other: Adapted Stein &Brown Method
Conclusions:
The Boiling Point of the test substance was estimated to be ca 153.01°C (QSAR Estimation) and 143°C (Experimental Match Database)
Executive summary:

Boiling Point of the test substance was estimated with the QSAR model MPBPWIN from Episuite.

Endpoint:
boiling point
Type of information:
not specified
Remarks:
Data on Boiling Point comes from Safety Data Sheet. No information on TYPE OF INFORMATION provided.
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Remarks:
Data on Boiling Point comes from Safety Data Sheet
Justification for type of information:
Data on Boiling Point comes from Safety Data Sheet. This is not considered critical for the assessment. Therefore validation applies with acceptable restrictions.
Qualifier:
equivalent or similar to guideline
Guideline:
other: Data on Boiling Point comes from Safety Data Sheet. No information on TEST GUIDELINE provided.
GLP compliance:
not specified
Type of method:
other: Data on Boiling Point comes from Safety Data Sheet. No information on TYPE OF METHOD provided.
Key result
Boiling pt.:
>= 142 - <= 144 °C
Remarks on result:
other: Data is reported into the Safety Data Sheet
Conclusions:
The Boiling point of test item is stated to be in the range of 142 - 144 °C
Executive summary:

The boling range of test item, as reported into the Safety Data Sheet, is 142-144°C

Description of key information

The Boiling point of test item is stated to be in the range of 142 - 144 °C

Key value for chemical safety assessment

Additional information

A reliable Boiling range of test item was available on the Safety Data Sheet of manufacturer. Some restrictions apply  so a QSAR estimation was performed to confirm the experimental result.


The Boiling Point was estimated by QSAR (EpiSuite) using the smiles of substance as input. The calculated (QSAR) Boiling point confirmed the boiling range reported by the manufacturer of test item.