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Melting point / freezing point

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Endpoint:
melting point/freezing point
Data waiving:
study scientifically not necessary / other information available
Justification for data waiving:
other:
Endpoint:
melting point/freezing point
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
EU Method A.1 (Melting / Freezing Temperature)
Version / remarks:
May 2008
Deviations:
no
Qualifier:
according to
Guideline:
OECD Guideline 102 (Melting point / Melting Range)
Version / remarks:
July 27, 1995
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
method to determine freezing temperature
Key result
Melting / freezing pt.:
< -30 °C
Atm. press.:
1 013 kPa
Decomposition:
no
Sublimation:
no

 

Temperature (°C)

Storage period (hours)

State of the samples

 

 

Replicate 1

Replicate 2

-29

24

liquid

liquid

-30

48

liquid

liquid

 

Conclusions:
As the test item was not frozen in the course of the preliminary test, the main test was not performed. Based on the preliminary test the freezing point of the test item is below -30 °C (243 K).
Executive summary:

In order to check the approximate freezing temperature 1 mL of the test item was transferred into 2 mL cryovials. Four replicate tubes were placed in the freezer. After 24 hours storage period two replicate tubes were removed and the physical state of the test item was examined. The remaining tubes were turned over and immediately put back into the freezer for another 24 hours. Then these tubes were checked if test item could flow through to the cap of the tube. As the test item was not frozen in the course of the preliminary test, the main test was not performed. Based on the preliminary test the freezing point of the test item is below -30 °C (243 K).

Endpoint:
melting point/freezing point
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2020-02-04
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:
Please refer to the QMRF and QPRF files provided under the section attached justification.
Qualifier:
according to
Guideline:
other: REACH guidance on QSAR R.6
Deviations:
no
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
Specific details on test material used for the study:
SMILES: O(CCO)CC=C
Key result
Melting / freezing pt.:
-45.76 °C
Atm. press.:
1 013.25 hPa
Remarks on result:
other: QSAR predicted value: The substance is within the apllicability of the model.

MPBPVP (v1.43) Program Results:

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

SMILES : O(CCO)CC=C

CHEM   : Ethanol, 2-(2-propenyloxy)-

MOL FOR: C5 H10 O2

MOL WT : 102.13

 

Melting Point:  -45.76 deg C (Adapted Joback Method)

 

TYPE 

 NUM

  MELT DESCRIPTION 

  COEFF  

  VALUE

Group

  3 

  -CH2-            

   11.27 

   33.81

Group

  1 

  =CH2             

   -4.32 

   -4.32

Group

  1 

  =CH-             

    8.73 

    8.73

Group

  1 

  -O- (nonring)    

   22.23 

   22.23

Group

  1 

  -OH (primary)    

   44.45 

   44.45

*  

    

  Equation Constant

         

  122.50

RESULT   

  MELTING POINT in deg Kelvin 

  MELTING POINT in deg C      

  227.40

 

  -45.76

Conclusions:
Using MPBVP v1.43 the melting point of the test item was calculated to be -45.76 °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 -45.76 °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.

Description of key information

Based on the available study (Toxicoop, 2020) and QSAR prediction, the freezing point is below -30 °C. Consequently, no main study was conducted.

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 study does not need to be conducted as the freezing point of the substance is below – 20 °C.

In a preliminary test (Toxicoop, 2020) the four replicates of the test item in cryo vials were placed in the freezer at - 30 °C. After 24 hours storage period two replicate tubes were removed and the physical state of the test item was examined. The remaining tubes were turned over and immediately put back into the freezer for another 24 hours. All replicates remained liquid during the course of the test. Accordingly, the freezing point of the test item is below - 30 °C.

Additionally, the melting point was calculated using MPBVP v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency. Using MPBPWIN v1.43 the melting point of the test item was calculated to be -45.76 °C.

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.