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Melting point / freezing point

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Endpoint:
melting point/freezing point
Type of information:
experimental study
Adequacy of study:
key study
Study period:
12. Feb. 2019 - 16. May 2019
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 102 (Melting point / Melting Range)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
differential scanning calorimetry
Key result
Melting / freezing pt.:
138.52 °C
Decomposition:
yes
Decomp. temp.:
138.52 °C
Conclusions:
As the deviation between the two evaluated determinations was 0.5 K the result can be considered valid.
Executive summary:

The melting point and boiling point was determined via DSC (differential scanning calorimetry). Three DSC measurements were performed. In all measurements two endothermic peaks were detected.

In the pre-test for melting range beginning melting was observed at 143.5 °C, at 147 °C the test item was completely melted. As the pre-test was performed with a quick heating rate a measuring inaccuracy of 5 – 10 °C is plausible. Therefore the melting point under decomposition referring to the pre-test was determined under these circumstances as the first endothermic event with 138.52 ± 0.14 °C (411.67 ± 0.14 K). These values represent the mean of the first and third determination.

Endpoint:
melting point/freezing point
Type of information:
experimental study
Adequacy of study:
key 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:
EC, Annex V, A1, Differential Scanning Calorimeter
GLP compliance:
yes
Type of method:
differential scanning calorimetry
Melting / freezing pt.:
>= 90 - <= 123 °C
Conclusions:
Melting behaviour of 1,3-bis[12-hydroxy-octadecamide-N-methylene]-benzene is observed between 90-123 °C.
Executive summary:

The melting point of 1,3-bis[12-hydroxy-octadecamide-N-methylene]-benzene is assessed in a guideline study according to EU Method A.1 using differential scanning calorimetry. The substance shows melting behaviour between 90-123 °C.

Endpoint:
melting point/freezing point
Type of information:
experimental study
Adequacy of study:
key 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:
92/69/EEC, A1 (Capillary method: metal block, OECD Guideline No.102)
GLP compliance:
yes
Type of method:
capillary method
Melting / freezing pt.:
>= 121 - <= 123.5 °C
Conclusions:
Melting behaviour of 12-hydroxyoctadecanoic acid, reaction products with 1,3-benzenedimethanamine and hexamethylenediamine is observed between 121-123.5 °C.
Executive summary:

The melting point of 12-hydroxyoctadecanoic acid, reaction products with 1,3-benzenedimethanamine and hexamethylenediamine is assessed in a guideline study according to EU Method A.1 using the capillary method. The substance shows melting behaviour between 121-123.5 °C.

Description of key information

The substance consists of multiple different constituents with similar chemical structure: N,N'-ethane-1,2-diylbis(12-hydroxyoctadecanamide), N,N'-hexane-1,6-diylbis(12-hydroxyoctadecanamide) and N,N'-[1,3-phenylenebis(methylene)]bis(12-hydroxyoctadecanamide). There are no experimental data on the multi-constituent substance available. The individual constituents and mixtures of similar structured bisamides are considered suitable read-across substances. The melting point/melting range of three read-across substances were determined in guideline studies:

1,3-bis[12-hydroxy-octadecamide-N-methylene]-benzene: 90 – 123 °C,

12-hydroxyoctadecanoic acid, reaction products with 1,3-benzenedimethanamine and hexamethylenediamine: 121 – 123.5 °C,

N,N'-ethane-1,2-diylbis(12-hydroxyoctadecanamide): 138.52 °C (with decomposition).

Since all constituents are structurally similar to each other, the multi-constituent substance is expected to melt in a temperature range comparable to the melting range of the individual constituents. Based on the experimental results on the read-across substances, this range is estimated as 90 – 139 °C. The lower boundary (90 °C) is selected as key value for chemical safety assessment. Further testing is not considered necessary.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:
90 °C

Additional information

The melting points of three constituents were calculated by the QSAR software tools EPI Suite v4.1.1 (used model: MPBPVP v1.43) and ChemProp 6.7 (used models: Tm by Marrero and Gani, Tm by Constatinou et al.). Due to the structural similarity of the three constituents the results obtained by one model were the same or in a narrow range:

MPBPVP: 349.84 °C

Marrero and Gani: 183 – 192 °C

Constatinou et al.: 123 – 136 °C