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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Melting point / freezing point

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Administrative data

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Reference
Endpoint:
melting point/freezing point
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
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: O(CC(C)C)CCO
Other identifiers: CAS number: 4439-24-1, EC number: 224-658-5, Chemical name: 2-(2-Methylpropoxy)ethanol, Structural formula: C6H14O2, InChI: InChI=1S/C6H14O2/c1-6(2)5-8-4-3-7/h6-7H,3-5H2,1-2H3

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
The MPBPVP model is described by EPI Suite as a suitable tool for screening purposes with an accuracy statistic of r2 = 0.63, SD = 63.9°C, n = 10051. To this end, the prediction for melting point can be regarded as suitable for regulatory conclusion.
2-(2-Methylpropoxy)ethanol is an organic substance, which is the specified applicability domain of the model. The molecular weight of the substance (118.18 g/mol) is within the molecular weight range of the MPBPVP test set of 30.03 - 444.49 g/mol.
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.
GLP compliance:
no
Key result
Melting / freezing pt.:
-31.51 °C
Remarks on result:
other: Reliable QSAR prediction
Conclusions:
The -31.51°C 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 2-(2-methylpropoxy)ethanol. The substance falls within the applicability domain of the model. The melting temperature for 2-(2-methylpropoxy)ethanol is estimated at -31.51°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 2-(2-methylpropoxy)ethanol. The substance falls within the applicability domain of the model. The melting temperature for 2-(2-methylpropoxy)ethanol is estimated at -31.51°C.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
-31.51 °C

Additional information