2,3-epoxypropyl isopropyl ether

Melting point / freezing point

Administrative data

Endpoint:

melting point/freezing point

Type of information:

(Q)SAR

Adequacy of study:

supporting 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
EPIWIN software by US-EPA

2. MODEL (incl. version number)
MPBPWIN v1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O(C1COC(C)C)C1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The model and the training and validation sets are published by US Environmental Protection Agency (USA). A full list of experimental Melting Point reference citations is provided in the MPBPWIN help menu with additional reference citations.

5. APPLICABILITY DOMAIN
Although the suggested MPBPWIN estimates may be adequate for screening purposes, the overall accuracy is not outstanding.  In fact, most current methods for estimating MP (for large diverse datasets) have generally poor accuracy and can yield many unreliable estimates. Currently there is no universally accepted definition of model domain. The complete training sets for MPBPWIN's estimation methodology are not available.  Therefore, describing a precise estimation domain for this methodology is not possible. Based on the accuracy of the test set, deviations are smaller in lower temperature ranges.

6. ADEQUACY OF THE RESULT
All available fragments of Isopropylglycidether are either contained in the MPBPWIN training set, or suitable "correction factors” are available to refine the lower predictivity for substances containing these fragments. The result seems reasonable taking into account the structure of and other available information on the substance.

Cross-reference

Reason / purpose for cross-reference:

data waiving: supporting information

Reference

Endpoint:

melting point/freezing point

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

other:

Reason / purpose for cross-reference:

data waiving: supporting information

Data source

Reference

Reference Type:

other: software application

Title:

US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10 . United States Environmental Protection Agency, Washington, DC, USA ; MPBPWIN™ Version 1.43

Author:

U.S. Environmental Protection Agency 1200 Pennsylvania Ave., N.W. (Mail Code 7406M) Washington, DC 20460

Year:

2013

Bibliographic source:

http://www.epa.gov/oppt/exposure/pubs/episuite.htm

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs Chapter R.6 , May 2008

Deviations:

not applicable

Principles of method if other than guideline:

The melting point of the substance Isopropylglycidether was determined by the computer program MPBPWIN v1.43 (EPIWIN software) by US-EPA (2012). MPBPWIN estimates melting point by two different methods. The first is an adaptation of the Joback group contribution method for melting point (Joback, 1982; Reid et al; 1987) and the second is a simple Gold and Ogle method suggested by Lyman (1985).

GLP compliance:

no

Remarks:

(not applicable)

Type of method:

other: QSAR calculation (fragments)

Test material

Test material information

Constituent 1

Reference substance name:

2,3-epoxypropyl isopropyl ether

EC Number:

223-672-9

EC Name:

2,3-epoxypropyl isopropyl ether

Cas Number:

4016-14-2

Molecular formula:

C6H12O2

IUPAC Name:

2-[(propan-2-yloxy)methyl]oxirane

Test material form:

not specified

Details on test material:

- Name of test material (as cited in study report) : Oxirane, (1-methylethoxy)methyl -
- SMILES : O(C1COC(C)C)C1

Results and discussion

Melting / freezing point

Key result

Melting / freezing pt.:

-54.7 °C

Remarks on result:

other: (Mean Value)

Applicant's summary and conclusion

Conclusions:

The study report describes a scientifically accepted calculation method for the melting point/freezing point using the US-EPA software MPBPWIN v1.43.No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable. The result is adequate for the regulatory purpose.

Executive summary:

The melting point of the substance Isopropylglycidether was determined by the computer program MPBPWIN v1.43 (EPIWIN software) by US-EPA (2012). MPBPWIN estimates melting point by two different methods. The first is an adaptation of the Joback group contribution method for melting point (Joback, 1982; Reid et al; 1987) and the second is a simple Gold and Ogle method suggested by Lyman (1985).

MPBPWIN then goes one step further. It reports a "suggested" melting point (MP) that is based upon the two individual estimates and several criteria. First, MPBPWIN looks at the difference between the two estimates. If the difference is small (< 30 K), the suggested MP is simply the average. When this criteria fails, MPBPWIN examines the structure type and the magnitude of the difference. It then decides which estimate is more likely to be accurate and "weights" the suggested MP accordingly.

 

The Adapted Joback Method gives a result of -64.04°C, the Gold and Ogle Method results in a value of -45.35°C and the selected mean melting point is -54.70°C . The result is adequate for the regulatory purpose