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Melting point / freezing point

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Reference
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
Justification for type of information:
1. SOFTWARE
Epi-Suite EPA (USA)

2. MODEL (incl. version number)
Epi-Suite Version 4.11
MPBPVP v1.43


3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CLc1ccc(c(CL)c1C)C(=O)C(=CNC2CC2)C(=O)OCC


4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
QMRF available in "Attached justification"

5. APPLICABILITY DOMAIN
QPRF available in "Attached justification"

6. ADEQUACY OF THE RESULT
QPRF available in "Attached justification"
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite, EPA (USA) v4.11 & MPBPVP v1.43
- Model(s) used: Gold, P.I. and Ogle, G.J. 1969. Estimating thermophysical properties of liquids. Part 4 - Boiling, freez ing and triple-point temperatures. Chem. Eng. 76: 119
- Model(s) used: 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.
- Model(s) used: Reid, R.C., Prausnitz, J.M. and Poling, B.E. 1987. The Properties of Gases and Liquids. Fourt edition. NY: McGraw-Hill, Inc., Chapter 2.
- Model description: see field 'Justification for non-standard information', 'Attached justification' and/or 'Cross-reference'
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
no
Type of method:
other: Estimated by calculation
Key result
Melting / freezing pt.:
154.82 °C
Remarks on result:
other: calculated value

MPBPVP v1.43 predicted that the test item has a melting point of 154.82°C

Conclusions:
The calculated melting point of the test item is 154.82°C
Executive summary:

The calculated melting point of the test item is 154.82°C (EPI Suite, MPBPVP v1.43, accepted calculation method).

Description of key information

Key Study. QSAR following REACH Guidance on QSARs R.6, accepted calculation method, non GLP. The calculated melting point of the test item is 154.82°C

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
154.82 °C

Additional information

The calculated melting point of the test item is 154.82°C (EPI Suite, MPBPVP v1.43, accepted calculation method).

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