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Physical & Chemical properties

Melting point / freezing point

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Reference
Endpoint:
melting point/freezing point
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
February 2018
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 (Estimation Programs Interface) Suite™ (Version 4.11) developed by the U.S. Environmental Protection Agency (EPA) (November 2012)

2. MODEL (incl. version number)
MPBPWIN model (version: 1.43)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- Input used in model prediction - SMILES: CCC/C=C/CO
- Other identifiers: CAS number: 928-95-0, EC number: 213-191-2, Chemical name: Trans hex-2-en-1-ol, Structural formula: C6H12O, InChI: InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Melting point (The variable being modelled is equivalent to the value measured during a melting point study)
- Unambiguous algorithm: An adaption of the Joback Group Contribution Method (Joback 1982; Reid et al. 1987) and the Gold and Ogle (1969) technique suggested by Lyman (1985).
- Defined domain of applicability: Yes (see attached documents).
- Appropriate measures of goodness-of-fit and robustness and predictivity: Yes (see attached documents).
- Mechanistic interpretation: Yes (see attached documents)

5. APPLICABILITY DOMAIN
- Descriptor domain: organic chemicals.
- Structural and mechanistic domains: MPBPWIN™ estimates the boiling point (at 760 mm Hg), melting point, and vapour pressure of organic compounds. MPBPWIN™ requires only a chemical structure to make these predictions. Structures are entered into MPBPWIN™ by SMILES (Simplified Molecular Input Line Entry System) notations.
- Similarity with analogues in the training set: No structural analogue specified
- Other considerations (as appropriate): N/A

6. ADEQUACY OF THE RESULT
Conclusion: The final result is considered adequate for a regulatory conclusion, as it was predicted using a well-known and defined QSAR model (MPBPWIN), which is recommended for estimating the endpoint in question.

Qualifier:
no guideline required
Principles of method if other than guideline:
EPI (Estimation Programs Interface) Suite Software was used with MPBPWIN™ (version: 1.43) using SMILES notation input.
Other quality assurance:
other: MPBPWIN
Key result
Melting / freezing pt.:
-38.47 °C
Remarks on result:
other: QSAR prediction
Conclusions:
The melting point was determined to be -38.47°C based on a MPBPWIN proprietary model (version: 1.43), which is a model made available in EPI Suite.
Executive summary:

MPBPWIN proprietary model (version: 1.43) which is a quantitative structure-activity relationship (QSAR) model available in EPI Suite Version 4.11, was used to estimate the melting temperature of Trans-hex-2-en-1-ol. The substance falls within the applicability domain of the model. The melting temperature for Trans-hex-2-en-1-ol is estimated at -38.47°C.

Description of key information

MPBPWIN proprietary model (version: 1.43) which is a quantitative structure-activity relationship (QSAR) model available in EPI Suite Version 4.11, was used to estimate the melting temperature of Trans-hex-2-en-1-ol. The substance falls within the applicability domain of the model. The melting temperature for Trans-hex-2-en-1-ol is estimated at -38.47°C.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
-38.47 °C

Additional information