Registration Dossier

Administrative data

Endpoint:
boiling point
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: scientifically accepted calculation method

Data source

Reference
Reference Type:
other: estimation software
Title:
Unnamed
Year:
2000

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: REACH guidance on QSAR R.6, May 2008
Deviations:
not applicable
Principles of method if other than guideline:
The computer program MPBPWIN (v1.43) by US-EPA is used for this estimation. MPBPWIN estimates the normal boiling point using an adaptation of the Stein and Brown (1994) method which is an extension and refinement of the Joback method (Joback, 1982; Reid et al, 1987).
GLP compliance:
no
Remarks:
not applicable
Type of method:
other: estimated by calculation

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
not specified
Details on test material:
SMILES notation: COC(=O)CCC1=CC(=C(O)C(=C1)N1N=C2C=CC=CC2=N1)C(C)(C)C

Results and discussion

Boiling point
Boiling pt.:
492.4 °C
Atm. press.:
760 mm Hg
Remarks on result:
other: calculated with MPBPWIN v1.43 , (Adapted Stein and Brown Method)

Applicant's summary and conclusion

Conclusions:
boiling point at 760 mm Hg= 492.4 °C (calculated)
Executive summary:

The estimation of the boiling point (at 760 mm Hg) can be done by the MPBPWIN program (v 1.43)owned by the U.S. Environmental Protection Agency. This program requires just the input of the chemical structure of the desired compound by SMILES notation.

The estimation methodology for boiling point has been adapted from the Stein and Brown method ("Estimation of Normal Boiling Points from Group Contributions", J. Chem. Inf. Comput. Sci. 34: 581-87, 1994). By taking this method into account the substance of interest has an estimated boiling point of 492.4 °C.