Registration Dossier
Registration Dossier
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EC number: 600-496-4 | CAS number: 103877-51-6
Melting point / freezing point
Administrative data
Link to relevant study record(s)
- Endpoint:
- melting point/freezing point
- Type of information:
- (Q)SAR
- Adequacy of study:
- key 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 adequate and reliable documentation / justification
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model
- Guideline:
- 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: CCOC(=O)C1=CN(c2c(C1(=O))ccc(c2C)CL)C3CC3
- Key result
- Melting / freezing pt.:
- 161.81 °C
- Atm. press.:
- 1 atm
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- The calculated melting point is 161.81ºC (EPI-Suite, EPA USA/MPBPVP 1.44).
- Executive summary:
The calculated melting point of the substance is 161.81ºC (EPI-Suite, EPA USA/MPBPVP 1.44).
Reference
MPBPVP predicted that the substance has a melting point of 161.81ºC.
Description of key information
Key study. EPI-Suite, MPBPVP v1.44. The calculated value of the melting point for the test substance is 161.81ºC.
Key value for chemical safety assessment
- Melting / freezing point at 101 325 Pa:
- 161.81 °C
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
