Registration Dossier

Physical & Chemical properties

Boiling point

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Administrative data

Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSPR estimation. Limitations in design and/or reporting but otherwise adequate for assessment.

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2012

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
The melting point of the substance has been predicted using EPISuite (MBPBWIN), SPARC and ACD/Labs models, well established model programmes, validated and mentioned in ECHA's endpoint specific technical guidance documents for the implementation of REACH. The structures of the relevant components of the substance were converted to SMILES notation using ACD/Labs ChemSketch software package and these were used as the input to the QSPR models.
GLP compliance:
no
Type of method:
other: QSPR estimate

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
not specified
Details on test material:
No data reported

Results and discussion

Boiling point
Boiling pt.:
529 - 832 °C
Atm. press.:
101.3 kPa
Decomposition:
yes
Decomp. temp.:
142 °C
Remarks on result:
other: Boiling point prediction is based on data from the MBPBWIN, SPARC and ACD/Lab models. Experimental data for melting point suggests the substance decomposes at 142°C and so would decompose before reaching its predicted boiling point.

Any other information on results incl. tables

See Assessment Report - Prediction of physico-chemical properties for further information on methods and results.

Applicant's summary and conclusion

Conclusions:
The data, based on output from the MBPBWIN, SPARC and ACD/Labs models, indicate that the substance has boiling point value in the range of 529 -832°C.
Executive summary:

The boiling point of the substance has been predicted using EPISuite (MBPBWIN), SPARC and ACD/Labs models. These are well established model programmes, validated and mentioned in ECHA's endpoint specific technical guidance documents for the implementation of REACH. The structures of the relevant components of the substance were converted to SMILES notation using ACD/Labs ChemSketch software package and these were used as the input to the QSPR models. Based on the model outputs, the predicted boiling points fall within a range of 529 -832°C. Experimental data suggests that the substance decomposes at 142°C and therefore decomposes before reaching its predicted boiling point temperature. The boiling point values for the components of Diurea 8 suggest the substance is not volatile under ambient conditions.