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EC number: 807-621-3 | CAS number: 1428450-95-6
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 17 Dec 2013
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 014
- Report date:
- 2014
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Landesamt für Umwelt, Wasserwirtschaft und Gewerbeaufsicht, Mainz, Germany
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-2-methylpropanamide
- EC Number:
- 807-621-3
- Cas Number:
- 1428450-95-6
- Molecular formula:
- C13H14N2O3S
- IUPAC Name:
- N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-2-methylpropanamide
- Test material form:
- solid: particulate/powder
Constituent 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.066
- Temp.:
- 25 °C
- pH:
- 5
- Remarks on result:
- other: The temperature value refers to the HPLC column. The pH value refers to the test item solution and the eluent.
- Details on results:
- 2.066 ± 0.002 (mean ± standard deviation)
Any other information on results incl. tables
The values for log K and log POW of the reference items are presented in the following table:
Compound |
log K |
log POW |
2-Butanone |
-0.4674 |
0.3 |
Benzylalcohol |
-0.2094 |
1.1 |
Acetophenone |
0.0104 |
1.7 |
Nitrobenzene |
0.1520 |
1.9 |
Methylbenzoate |
0.2983 |
2.1 |
Toluene |
0.6539 |
2.7 |
Equation of the regression:
log k = 0.4617 * log POW– 0.6811
with a coefficient of determination r2= 0.9668
Capacity Factor, log Capacity Factor, log POWTest Item
Measurement |
K |
log K |
log POW |
Measurement 1 |
1.8701 |
0.2719 |
2.064 |
Measurement 2 |
1.8758 |
0.2732 |
2.067 |
Measurement 3 |
1.8758 |
0.2732 |
2.067 |
Mean |
|
|
2.066 |
Standard deviation |
|
|
0.002 |
log POWwas calculated from the capacity factor as follows:
log POW= (log K + 0.6811) / 0.4617
Using the correlation log K / log POW, the log POW of the peak of test item N-[4-(2,4-dihydroxyphenyl)thiazol-2-yl]isobutyramide was calculated as 2.066 ± 0.002 (mean ± standard deviation). The pH value of the test item solution and the eluent were 5, determined with indicator paper. Temperature of the HPLC column was kept constant at 25 °C during the whole test.
No observations were made which might cause doubts concerning the validity of the study outcome.
Applicant's summary and conclusion
- Conclusions:
- NDHPTMPA has a log pow of 2.066 at 25°C
- Executive summary:
NDHPTMPA has a log pow of 2.066 at 25°C
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