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Physical & Chemical properties

Partition coefficient

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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:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018
Report date:
2018

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
GLP compliance:
not specified
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
N-[2-[(4-amino-m-tolyl)ethylamino]ethyl]methanesulphonamide
EC Number:
202-124-2
EC Name:
N-[2-[(4-amino-m-tolyl)ethylamino]ethyl]methanesulphonamide
Cas Number:
92-09-1
Molecular formula:
C12H21N3O2S
IUPAC Name:
N-{2-[(4-amino-3-methylphenyl)(ethyl)amino]ethyl}methanesulfonamide

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
0.822
Temp.:
25 °C
pH:
7.5

Any other information on results incl. tables

Data Analysis

Reference substances were injected simultaneously. The retention time of each reference standard was recorded. The corresponding capacity factor kSTDwas calculated as reported below:

kSTD = (tR– t0) / t0

 

The corresponding logarithms of the capacity factors, logkSTD were plotted as a function of log Pow and a line was obtained:

 

log Pow= a + b x logkSTD

 

Where:

tR = retention time of the reference substance (min)

t0 = dead-time (min) = retention time of Thiourea

Pow = partition coefficient (n-octanol/water) of the reference standard

kSTD = capacity factor K of the reference substance

a = slope

b = intercept

 

The logarithm of the capacity factor of the test substance was calculated using the corresponding

retention time and the retention time of the Thiourea.

The partition coefficient of the test substance was obtained by interpolation of the calculated capacity factor on the calibration graph.

 

Calibration line of the reference standards

Linear correlation

Slope: 1.6401

Intercept: 1.3102

Correlation: 0.9857

R2: 0.9715

 

The calibration reference standards, consist of 6 reference substances of known log Pow: 4-Acetylpyridine, Aniline, Acetophenone and Cinnamyl Alcohol, Methyl benzoate and Trichloroethylene.

The standards chosen had a log Pow between 0.5 – 2.4. The partition coefficient (n-octanol/water) was calculated for every peak with RT (retention time) higher than RT of Thiourea (about 1.69 min). The analyte peak was at 2.54 minutes.

Conclusion

The partition coefficient (log n-octanol/water) proved to be 0.822 at pH 7.5 and at 25°C.

Applicant's summary and conclusion