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

Water solubility

Administrative data

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: 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:

EU Method A.6 (Water Solubility)

Test guideline 2

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Test guideline 3

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7840 (Water Solubility)

Principles of method if other than guideline:

The mass concentration of the test item in aqueous solutions saturated with the test item will be determined after stirring or shaking at a specific temperature for a specific period of time. The method can be used for test items with a water solubility of ≥ 10-2 g/L.

GLP compliance:

yes

Type of method:

flask method

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

Water solubility

Water solubility:

6.99 g/L

Temp.:

20 °C

pH:

2.3

Details on results:

Preliminary study: The content of test item dissolved in the water sample was 1.66 g/L.

The maximum difference (MD) of the concentrations determined in the 24, 48 and 72 hour test samples was ≤ 15%. Based on this, the water solubility of the test item is given as the mean value of the analysed concentrations.
No test item was detected in the pretreated sample from the blank water mixture.

Any other information on results incl. tables

Table 7 Main study - water solubility of the test item

Stirring time [hours]	Analysed concentration [g/L]	Mean [g/L]	MD [%]	pH
24 48 72	6.62 7.29 7.05	6.99	9.6	2.3 2.3 2.3

Applicant's summary and conclusion

Conclusions:

Interpretation of results (migrated information): soluble (1000-10000 mg/L)
The flask method was applied for the determination of the water solubility of V516690. The water solubility of the test item at 20°C was 6.99 g/L.
The pH of the aqueous samples was 2.3.