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EC number: 219-228-9 | CAS number: 2390-54-7
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 2-[4-(dimethylamino)phenyl]-3,6-dimethylbenzothiazolium chloride
- EC Number:
- 219-228-9
- EC Name:
- 2-[4-(dimethylamino)phenyl]-3,6-dimethylbenzothiazolium chloride
- Cas Number:
- 2390-54-7
- Molecular formula:
- C17H19N2S.Cl
- IUPAC Name:
- 2-[4-(dimethylamino)phenyl]-3,6-dimethylbenzothiazolium chloride
- Test material form:
- solid: particulate/powder
Constituent 1
- Specific details on test material used for the study:
- Batch Number: 161217
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 3.02
- Temp.:
- 25 °C
- pH:
- 7.98
Any other information on results incl. tables
RESULTS EVALUATION:
The retention times of reference and test item were determined and the capacity factor (k’) were
calculated from the retention of the substance concerned (tr) and the unretained component (t0): k' = (tr - t0)/t0
The corresponding logarithm of the capacity factor of reference item was calculated and a correlation
graphs of log k’ versus log Pow was constructed.
The partition coefficient of test item was obtained by interpolation of the calculated capacity factor on
the calibration curve.
Therefore the log Pow value x of the test item was calculated as follows:
y = m * x + b
where:
y = log k' (logarithm of capacity factor)
x = log Pow(value of the test item)
m = slope derived from the linear regression of reference items
b = y-axis intercept derived from the linear regression of reference items
Log Pow = (log k' – b) / m
CAPACITY FACTOR K' AND LOG Pow OF TEST ITEM
Concentration (mg/L) |
Injection |
Retention time (min)
|
Capacity Factor |
Log k’ |
Log POW |
53.8 |
1 |
6.43 |
1.81 |
0.26 |
3.01 |
2 |
6.48 |
1.83 |
0.26 |
3.03 |
|
|
Average values |
6.46 |
1.82 |
0.26 |
3.02 |
Applicant's summary and conclusion
- Conclusions:
- Log Pow of the substance at 25°C is 3.02 (pH of eluent solution=7.98).
- Executive summary:
Partition coefficient of the test item was determined by HPLC method. Log Pow of the substance at 25°C was 3.02 (pH of eluent solution=7.98).
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