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Boiling point

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boiling point
Type of information:
Adequacy of study:
key study
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
Internationally accepted method, EPI-Suite, EPA (USA)
Justification for type of information:
See attached the QMRF and QPRF for the QSAR model
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Stein, S.E. and Brown, R.L. 1994. Estimation of normal boiling points from group contributions. J. Chem. Inf. Comput. Sci. 34: 581-7.
Specific details on test material used for the study:
SMILES: N1(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CC4)cc3)cc2)CC1
Key result
Boiling pt.:
550.74 °C
Atm. press.:
1 atm
Remarks on result:
other: QSAR predicted value

MPBPVP predicted that Poly-U has a boiling point of 550.74ºC

The calculated boiling point is 550.74ºC (EPI-Suite, EPA USA/MPBPVP 1.43).
Executive summary:

The calculated boiling point of the substance Poly-U is 550.74ºC (EPI-Suite, EPA USA/MPBPVP 1.43).

Description of key information

Key study. EPI-Suite, MPBPVP v1.43. The calculated value of the boiling point for the test substance is 550.74ºC.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
550.74 °C

Additional information

Key study: The boiling point of the test substance was determined by using EPI-Suite, MPBPVP v1.43. The calculated value was 550.74ºC.