Registration Dossier

Diss Factsheets

Administrative data

partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Test performed according to GLP

Data source

Reference Type:
study report

Materials and methods

Test guidelineopen allclose all
according to guideline
EU Method A.8 (Partition Coefficient)
according to guideline
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
according to 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:

Test material

Constituent 1
Chemical structure
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:
Cas Number:
Molecular formula:
C51 H52 F3 N3 O8 S3 . C6 H15 N
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
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
log Pow
Partition coefficient:
< -1.7
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

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.