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Melting point / freezing point

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melting point/freezing 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:
Gold, P.I. and Ogle, G.J. 1969. Estimating thermophysical properties of liquids. Part 4 - Boiling, freezing and triple-point temperatures. Chem. Eng. 76: 119.
Joback, K.G. 1982. A Unified Approach to Physical Property Estimation Using Multivariate Statistical Techniques. Stevens Institute of Technology, submitted to the Dept. of Chem. Eng. for M.S. Degree at the Massachusetts Institute of Technology in June 1984.
Reid, R.C., Prausnitz, J.M. and Poling, B.E. 1987. The Properties of Gases and Liquids. Fourth edition. NY: McGraw-Hill, Inc., Chapter 2.
Specific details on test material used for the study:
SMILES: N1(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CC4)cc3)cc2)CC1
Key result
Melting / freezing pt.:
236.3 °C
Atm. press.:
1 atm
Remarks on result:
other: QSAR predicted value

MPBPVP predicted that Poly-U has a melting point of 236.30ºC

The calculated melting point is 236.3ºC (EPI-Suite, EPA USA/MPBPVP 1.43).
Executive summary:

The calculated melting point of the substance Poly-U is 236.3ºC (EPI-Suite, EPA USA/MPBPVP 1.43).

Description of key information

Key study. EPI-Suite, MPBPVP v1.43. The calculated value of the melting point for the test substance is 236.3ºC.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
236.3 °C

Additional information

Key study: The melting point of the test substance was determined by using EPI-Suite, MPBPVP v1.43. The calculated value was 236.3ºC.