Benzyl-C12-14-alkyldimethylammonium chlorides

Melting point / freezing point

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

melting point/freezing point

Type of information:

read-across based on grouping of substances (category approach)

Adequacy of study:

supporting study

Study period:

1996

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

comparable to guideline study with acceptable restrictions

Justification for type of information:

Refer to the Quaternary ammonium salts (QAS) category or section 13 of IUCLID for details on the category justification.

Qualifier:

according to guideline

Guideline:

EU Method A.1 (Melting / Freezing Temperature)

Version / remarks:

ASTM E 537-86, ASTM E 473-93a and ASTM E 472-86, cited as Directive 92/69/EEC, A.1

Deviations:

no

GLP compliance:

no

Type of method:

thermal analysis

Remarks:

Differential Scanning Calorimetry (DSC)

Key result

Melting / freezing pt.:

-5 °C

Decomposition:

no

Sublimation:

no

Remarks on result:

other: atm. press.: not specified

Conclusions:

Under the study conditions, a freezing point of -5 °C was found when cooling down a 50% aqueous solution of the read across substance (DSC).

Executive summary:

A study was conducted to determine the melting point / freezing point of the read across substance, C12-16 ADBAC (50% active in water) according to EU Method A.1 (Differential Scanning Calorimetry). Under the study conditions, a freezing point of -5 °C was found when cooling down a 50% aqueous solution of the read across substance (Schuurman, 1996). Based on the results of the read across, a similar melting point is expected for the test substance.

Reference 2

Endpoint:

melting point/freezing point

Type of information:

read-across based on grouping of substances (category approach)

Adequacy of study:

key study

Study period:

From January 30, 2012 to February 02, 2012

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Justification for type of information:

Refer to the Quaternary ammonium salts (QAS) category or section 13 of IUCLID for details on the category justification.

Qualifier:

according to guideline

Guideline:

EU Method A.1 (Melting / Freezing Temperature)

Deviations:

yes

Remarks:

see Priciples of method if other than guideline

Qualifier:

according to guideline

Guideline:

OECD Guideline 102 (Melting point / Melting Range)

Deviations:

yes

Remarks:

see Priciples of method if other than guideline

Principles of method if other than guideline:

For the tests on the melting and boiling point, two test series were performed in an atmosphere of air. The temperature maxima were chosen from the data of the tests on DDAC (Report no. CSL-11-0392.01) in order to investigate the processes also expected for the test substance:
1. The crucibles were heated up from 0°C to 80°C, 140°C, 210°C, 240°C and 300°C, respectively, with a heating rate of 3 K/min. Five measurements with fresh samples each were performed up to the maximum temperatures. When the maximum temperatures were reached, the DSC-apparatus were opened for visual inspection of the crucibles.
2. In the second test series, the samples were heated up from 0°C to the maximum temperatures with a heating rate of 3 K/min and cooled down again with a cooling rate of 3 K/min without opening the DSC-apparatus. The first of three measurements were performed with one sample, which was heated up three times to the maximum temperatures (80°C, 140°C and 210°C) and cooled down to 0°C again. The other two measurements were performed with fresh samples, which were heated up from 0°C to 240°C and 300°C, respectively, and cooled down to 25°C.

GLP compliance:

yes (incl. QA statement)

Type of method:

thermal analysis

Remarks:

Differential Scanning Calorimetry (DSC)

Key result

Melting / freezing pt.:

> 28.9 - < 30.2 °C

Atm. press.:

ca. 1 013 hPa

Decomposition:

yes

Decomp. temp.:

> 160 °C

Sublimation:

no

First test series:

RT – 80°C: In the temperature range of 30 – 50°C an endothermic effect was detected. At 80°C the test substance was melted and its colour was unchanged. A slight mass loss of 0.09 mg (0.5 %) could be measured. This endothermic effect can be attributed to the melting of the test substance.

RT – 140°C: In the temperature range of 30 – 45°C an endothermic effect was detected which can be attributed to the melting of the test substance. At 140°C the test substance was melted and its colour was still slightly yellow. A slight mass loss of 0.2 mg (0.9 %) could be measured.

RT – 210°C: In the temperature range of 30 – 45°C an endothermic effect was detected which can be attributed to the melting of the test substance. The measurement showed a second endothermic effect in the temperature range of 160 – 210°C. At 210°C the colour of the test substance changed to slightly brown and a mass loss of 12.06 mg (48 %) could be measured.

RT – 240°C: In the temperature range of 30 – 50°C an endothermic effect was detected which can be attributed to the melting of the test substance. The measurement showed a second endothermic effect in the temperature range of 170 – 240°C. At 240°C the colour of the test substance changed to dark brown and a mass loss of 19.39 mg (75 %) could be measured.

RT – 300°C: In the temperature range of 30 – 45°C an endothermic effect was detected which can be attributed to the melting of the test substance. The measurement showed a second endothermic effect in the temperature range of 165 – 245°C. In the temperature range of 270 – 295 °C an exothermal effect could be observed. At 300°C the colour of the test substance changed to black and a mass loss of 28.02 mg (98 %) could be measured.

Second test series:

0 – 80 – 0 – 140 – 0 – 210 – 25°C: During heating up from 0 °C to 80 °C an endothermic effect in the temperature range of 25 – 50°C was observed. During cooling down from 80°C to 0°C, the subsequent heating up from 0°C to 140°C and cooling down again from 140°C to 0°C neither endothermic nor exothermic effects were observed. During the subsequent heating up to 210°C an endothermic effect could be observed in the temperature range of 175 – 210°C. The cooling down to 25°C showed no thermal effect. A mass loss of 12.35 mg (49 %) could be measured.

0 – 240 – 25 °C: During heating up from 0 °C to 240 °C a first endothermic effect in the temperature range from 25 – 50 °C and a second endothermic effect in the temperature range of approximately 160 – 240 °C was observed. During cooling down from 240 °C to 25 °C neither endothermic nor exothermic effects were observed. A mass loss of 27.13 mg (100 %) could be measured.

0 – 300 – 25°C: During heating up from 0°C to 300°C a first endothermic effect in the temperature range from 25 – 50°C and a second endothermic effect in the temperature range of 150 – 250°C was observed. In the temperature range of approximately 260 – 295°C an exothermal effect was measured. During cooling down from 300°C to 25°C neither endothermic nor exothermic effects were observed. A mass loss of 25.57 mg (98 %) could be measured.

Conclusions:

Under the study conditions, the read across substance has a melting range of 28.9 – 30.2°C at atmospheric pressure (1013 hPa) (DSC) .

Executive summary:

A study was conducted to determine the melting point / freezing point of the read across substance, C12-16 ADBAC (purity: 99.2%) according to OECD Guideline 102 and EU Method A.1, in compliance with GLP. Differential scanning calorimetry (DSC) was used in this experiment. For the tests, two test series were performed in an atmosphere of air. The temperature maxima were chosen from the data of the tests on DDAC (Report no. CSL-11-0392.01) in order to investigate the processes also expected with the read across substance. In the first experiment, the crucibles were heated up from 0°C to 80°C, 140°C, 210°C, 240°C and 300°C, respectively, with a heating rate of 3 K/min. Five measurements with fresh samples each were performed up to the maximum temperatures. When the maximum temperatures were reached, the DSC-apparatus were opened for visual inspection of the crucibles. In the second experiment, the samples were heated up from 0°C to the maximum temperatures with a heating rate of 3 K/min and cooled down again with a cooling rate of 3 K/min without opening the DSC-apparatus. The first of three measurements were performed with one sample, which was heated up three times to the maximum temperatures (80°C, 140°C and 210°C) and cooled down to 0°C again. The other two measurements were performed with fresh samples, which were heated up from 0°C to 240°C and 300°C, respectively, and cooled down to 25°C. Under the study conditions, the read across substance has a melting range of 28.9 – 30.2°C at atmospheric pressure (1013 hPa) (Moller, 2012).

Based on the results of the read across, a similar melting point is expected for the test substance.

Description of key information

The melting point/freezing point was determined based on a study conducted with read across substance, C12 -16 ADBAC, using the Differential Scanning Calorimetry (DSC) method according to OECD Guideline 102 and EU Method A.1 (Moller, 2012 and Schuurman, 1996)

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:

28.9 °C

Additional information

MP of the pure form of the read across substance: 28.9 – 30.2°C (Moller, 2012); Freezing point of the 50% aqueous solution of the read across substance: -5°C (Schuurman, 1986)