1H-Benz[e]indolium, 2-[2-[2-chloro-1-[2-[1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2H-benz[e]indol-2-ylidene]ethylidene]-1H-inden-3-yl]ethenyl]-1,1-dimethyl-3-(4-sulfobutyl)-, inner salt

Melting point / freezing point

Administrative data

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:

other: Study conducted according to official guidelines

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2016

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 102 (Melting point / Melting Range)

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.1 (Melting / Freezing Temperature)

Test guideline 3

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7200 (Melting Point / Melting Range)

Principles of method if other than guideline:

This technique records the difference in heat flow of two crucibles, one filled with test item and the other left empty as reference, while these crucibles are subjected to a controlled temperature programme. A transition of the test item, such as melting or evaporation, is indicated by a deviation from the base line in the heat flow record. Because melting and evaporation are processes in which heat is consumed, the deviation from the base line is in the endothermic direction for these processes. The melting temperature or boiling temperature (if any) of the test item is evaluated from the DSC curve as the extrapolated onset temperature of the endothermic melting or evaporation peak.

GLP compliance:

yes

Type of method:

other: The melting temperature of the test item was determined using differential scanning calorimetry (DSC)

Test material

Test material information

Constituent 1

Reference substance name:

2-[(1E)-2-[(1E)-2-chloro-1-{2-[(2E)-1,1-dimethyl-3-(4-sulfobutyl)-1H,2H,3H-benzo[e]indol-2-ylidene]ethylidene}-1H-inden-3-yl]ethenyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium

EC Number:

942-705-4

Cas Number:

2151868-08-3

Molecular formula:

C49 H49 Cl N2 O6 S2

IUPAC Name:

2-[(1E)-2-[(1E)-2-chloro-1-{2-[(2E)-1,1-dimethyl-3-(4-sulfobutyl)-1H,2H,3H-benzo[e]indol-2-ylidene]ethylidene}-1H-inden-3-yl]ethenyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium

Test material form:

solid: particulate/powder

Remarks:

migrated information: powder

Details on test material:

Identification: V516690
Appearance: Brown to green powder (determined at WIL Research Europe)
Batch: V516690/AY
Purity/Composition: LC-MSpurity (Area% UV-VIS): 95.8% (Reference: PA064492)
Test item storage: At room temperature
Stable under storage conditions until 17 July 2016 (expiry date)
Molecular formula: C49H49ClN2O6S2
MW: 861.52

Results and discussion

Melting / freezing point

Decomposition:

yes

Decomp. temp.:

> 225 °C

Remarks on result:

other: Melting of the test item was not observed below the temperature at which reaction and/or decomposition started.

Any other information on results incl. tables

The experiments were performed under a flow of nitrogen and at atmospheric pressure.

Preliminary test: 0.89 mg test item was heated at a rate of 20°C/minute from 25°C to 550°C. At this point 60% weight loss of the test item was observed. After the experiment, the sample was cooled to and equilibrated at 50°C and the consistency of the test item was determined.

The melting temperature is defined as the temperature at which the phase transition from solid to liquid state takes place at normal atmospheric pressure. This temperature ideally corresponds to the solidification or freezing temperature.

The standard boiling temperature is defined as the temperature at which the vapour pressure of a liquid is the same as the standard pressure (1013.25 hPa).

An exothermic peak between 225°C and 275°C was observed. The effect was most likely obtained due to reaction/decomposition of the test item. After the experiment, a black expanded residue was observed on the lid of the sample container. Since no endothermic effect could be observed, no melting temperature could be determined.

Applicant's summary and conclusion

Conclusions:

Reaction and/or decomposition of V516690 was observed during DSC experiment at temperatures of > 225°C (> 498K). Melting of the test item was not observed below the temperature at which reaction and/or decomposition started. Based on this, the test item has no melting temperature.