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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2019
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Report date:
2019

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
July 27, 1995
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Version / remarks:
March 04, 2016
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
Version / remarks:
August 1996
Deviations:
no
GLP compliance:
yes
Type of method:
flask method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
1,1,2-trimethyl-3-(4-sulphonatobutyl)-1H-benz[e]indolium
EC Number:
263-961-7
EC Name:
1,1,2-trimethyl-3-(4-sulphonatobutyl)-1H-benz[e]indolium
Cas Number:
63149-24-6
Molecular formula:
C19H23NO3S
IUPAC Name:
1,1,2-trimethyl-3-(4-sulfobutyl)-1H-benzo[e]indol-3-ium

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficientopen allclose all
Type:
Pow
Partition coefficient:
0.13
Temp.:
20 °C
pH:
7
Type:
log Pow
Partition coefficient:
-0.9
Temp.:
20 °C
pH:
7

Applicant's summary and conclusion

Conclusions:
The shake flask method at pH 7 was applied for the determination of the partition coefficient (Pow) of V173671.
The Pow value of the test item was 1.3 x 10^-1. It corresponds with a log Pow value of -0.9.