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EC number: 202-124-2 | CAS number: 92-09-1
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:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- 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
- 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
Constituent 1
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
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