4-(2-{(E)-2-[(1E)-1-{(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-1,3-dihydro-2H-benzo[e]indol-2-ylidene]ethylidene}-2-{methyl[(trifluoromethyl)sulfonyl]amino}-1H-inden-3-yl]vinyl}-1,1-dimethyl-1H-benzo[e]indolium-3-yl)butane-1-sulfonate compound with N,N-diethylethanamine (1:1)

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Test performed according to GLP

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2015

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Test guideline 2

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Test guideline 3

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)

Principles of method if other than guideline:

According to the ‘Guidance on information requirements and chemical safety assessment Chapter R.7a: Endpoint specific guidance’ the partition coefficient is ideally determined using the shake flask method at pH 7 for zwitterions. Initial experiments showed that the test substance accumulates at the phase boundary between n-octanol and water or buffer pH 7 (visual observation) and, therefore, the partition coefficient cannot be determined using the shake flask method. Alternatively, the partition coefficient was determined using the estimation method.

The solubility of the test item in n-octanol and in water is determined. The quotient of the n-octanol solubility and the water solubility is an estimation of the Pow. The estimation method can be applied if the shake flask method and HPLC method are not applicable.

GLP compliance:

yes (incl. QA statement)

Type of method:

other: estimation method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

4-(2-{(E)-2-[(1E)-1-{(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-1,3-dihydro-2H-benzo[e]indol-2-ylidene]ethylidene}-2-{methyl[(trifluoromethyl)sulfonyl]amino}-1H-inden-3-yl]vinyl}-1,1-dimethyl-1H-benzo[e]indolium-3-yl)butane-1-sulfonate compound with N,N-diethylethanamine (1:1)

EC Number:

940-889-0

Cas Number:

1770781-13-9

Molecular formula:

C51 H52 F3 N3 O8 S3 . C6 H15 N

IUPAC Name:

4-(2-{(E)-2-[(1E)-1-{(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-1,3-dihydro-2H-benzo[e]indol-2-ylidene]ethylidene}-2-{methyl[(trifluoromethyl)sulfonyl]amino}-1H-inden-3-yl]vinyl}-1,1-dimethyl-1H-benzo[e]indolium-3-yl)butane-1-sulfonate compound with N,N-diethylethanamine (1:1)

Test material form:

solid: particulate/powder

Remarks:

migrated information: powder

Details on test material:

Identification CH03938
Appearance Green-brown powder (determined by WIL Research Europe)
Batch AD
Purity/Composition 97.85% (HPLC)
KF content 0.87% water
Test substance storage At room temperature in well-sealed container
Stable under storage conditions until Unknown
Purity/composition correction factor No correction factor required
Test substance handling No specific handling conditions required
Irritant or corrosive Yes

Study design

Analytical method:

other: UPLC-UV

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

< -1.7

Temp.:

20 °C

Details on results:

The results for the samples taken at 24, 48 and 72 hours are given in the free textbox below.

The maximum difference (MD) of the mean concentrations determined in the 24, 48 and 72 hour test samples was > 15%. There is no clear trend towards higher or lower concentrations observed and there is no clear outlier. Therefore, the highest test substance concentration analysed in the n-octanol is used to calculate the maximum partition coefficient.

The Pow, calculated as the quotient of the n-octanol- and water solubility, is < 1.79 × 10-2. It corresponds with a log Pow value of < -1.7.

No test item was detected in the pretreated samples from the blank octanol mixture.

Any other information on results incl. tables

Stirring time	Analysed concentration	Mean	MD
hours	g/l	g/l	%
24	0.277	0.284	68
48	0.190
72	0.386

Applicant's summary and conclusion

Conclusions:

The estimation method was applied for the determination of the partition coefficient (Pow) of CH03938. The Pow value of the test item at 20°C was < 1.79 × 10-2. It corresponds with a log Pow value of < -1.7.