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Melting point / freezing point

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Endpoint:
melting point/freezing point
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2018-02
Reliability:
1 (reliable without restriction)
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
Qualifier:
according to
Guideline:
other: REACH guidance on QSAR R.6
Principles of method if other than guideline:
Estimates the melting point of chemicals using an atom/fragment contribution method.
GLP compliance:
no
Type of method:
other: calculation
Key result
Melting / freezing pt.:
-24.13 °C

MPBPVP (v1.43) Program Results:

===============================

 

SMILES : O(C(OCC)(OCC)C)CC

CHEM  : Ethane, 1,1,1-triethoxy-

MOL FOR: C8 H18 O3

MOL WT : 162.23

 

Melting Point: -24.13 deg C (Adapted Joback Method)

Melting Point: -16.09 deg C (Gold and Ogle Method)

Mean Melt Pt : -20.11 deg C (Joback; Gold,Ogle Methods)

Selected MP: -20.11 deg C (Mean Value)

 

TYPE

NUM

MELT DESCRIPTION

COEFF

VALUE

Group

4

-CH3

-5.10

-20.40

Group

3

-CH2-

11.27

33.81

Group

1

>C<

46.43

46.43

Group

3

-O- (nonring)

22.23

66.69

*

 

Equation Constant

 

122.50

RESULT

MELTING POINT in deg Kelvin

 

249.03

 

MELTING POINT in deg C

-24.13

 

Conclusions:
Using MPBVP v1.43 the melting point of the test item was calculated to be -24.13 °C. The substance is within the applicability domain of the model. Thus, the estimation is considered to be accurate.
Executive summary:

The melting point was calculated using MPBVP v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using MPBVP v1.43 the melting point of the test item was calculated to be -24.13 °C (EPI Suite, 2014).

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.

Endpoint:
melting point/freezing point
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
2003-08-05
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study without detailed documentation
Qualifier:
according to
Guideline:
OECD Guideline 102 (Melting point / Melting Range)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.1 (Melting / Freezing Temperature)
Deviations:
no
Qualifier:
according to
Guideline:
other: JIS K 00-64
Deviations:
no
GLP compliance:
no
Type of method:
method to determine freezing temperature
Key result
Melting / freezing pt.:
< 0 °C

 Measurement 1 (°C) < 0 °C 
 Measurement 2 (°C)  < 0 °C
Mean value (°C)   < 0 °C
Approx. precision of the method (+/-)  0.5 °C
Conclusions:
The melting point of the test item was determined to be below 0 °C.
Executive summary:

A study according OECD 102, EU A.1 and JIS K 00-64 was performed to determine the melting point of the test item. A sample in a capillary tube was cooled down in a water bath with ice, equipped with a thermometer. All observations were made visually. The melting point of the test item was determined to be below 0 °C.

Endpoint:
melting point/freezing point
Data waiving:
study scientifically not necessary / other information available
Justification for data waiving:
other:

Description of key information

The melting point of the test item was experimentally determined to be <0 °C. Additionally, this value was supported with a QSAR calculaion. Using MPBVP v1.43 the melting point of the test item was calculated to be -24.13 °C.

Key value for chemical safety assessment

Additional information

In accordance with column 2 Annex VII section 7.2 of Regulation (EC) No 1907/2006 (REACH), the test on melting point does not need to be conducted as the melting point of the substance is below -20 °C.

In a study perfomed according to OECD 102, EU A.1 and JIS K 00-64 the melting point of the test item was determined. A sample in a capillary tube was cooled down in a water bath with ice, equipped with a thermometer. All observations were made visually. The melting point of the test item was determined to be below 0 °C.

Additionally, the melting point of the test item was calculated using MPBVP v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency. Using MPBVP v1.43 the melting point of the test item was calculated to be -24.13 °C (EPI Suite, 2014).

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.