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EC number: 700-222-4 | CAS number: 1065519-44-9
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 12.03.-08.04.2009
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: GLP - Guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 009
- Report date:
- 2009
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)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- N-(4-{[3-(dimethylamino)propyl]sulfamoyl}phenyl)-2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanamide
- EC Number:
- 700-222-4
- Cas Number:
- 1065519-44-9
- Molecular formula:
- C22H28N6O7S
- IUPAC Name:
- N-(4-{[3-(dimethylamino)propyl]sulfamoyl}phenyl)-2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanamide
- Details on test material:
- - Name of test material (as cited in study report): No. 408 Yellow
- Physical state: Yellow powder
- Analytical purity: 98.6%
- Lot/batch No.: 081105-1
- Expiration date of the lot/batch: 04.11.2009
- Stability under test conditions: stable
- Storage condition of test material: At room temperature in the dark
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Type:
- Pow
- Partition coefficient:
- ca. 760
- Temp.:
- 22 °C
- pH:
- ca. 7
- Type:
- log Pow
- Partition coefficient:
- ca. 2.9
- Temp.:
- 22 °C
- pH:
- ca. 7
- Type:
- Pow
- Partition coefficient:
- ca. 18 000
- Temp.:
- 22 °C
- pH:
- ca. 10.35
- Type:
- log Pow
- Partition coefficient:
- ca. 4.3
- Temp.:
- 22 °C
- pH:
- ca. 10.35
- Details on results:
- HPLC method resulted in log Pow values 2.9 (at pH=7) and 4.3 (at pH=10.35). In preliminary estimation of partition coefficient, the Rekker calculation method was used and resulted in log Pow value: 1.41. The results of the Rekker calculation method and the HPLC method differ more than 0.3 log units. Since the HPLC method is a more accurate method, the results of this method are reported.
The results of the HPLC method at neutral pH and pH=10.35 are given in a table 2 and 3, respectively. The equation of the calibration curve at neutral pH is: log k'=0.416*logPow-1.05 (r=0.992, n=12) and at pH=10.35: log k'=0.285*logPow-0.642 (r=0.996, n=12).
Any other information on results incl. tables
Table 2. Powat neutral pH
Substance |
Mean tr(n=2) |
Log Pow |
Pow |
Area % |
Formamide (t0)- unretained compound |
1.165 |
|
|
|
Ethylmethylketone |
1.320 |
0.3 |
|
|
Benzylalcohol |
1.412 |
1.1 |
|
|
Nitrobenzene |
1.787 |
1.9 |
|
|
Toluene |
2.882 |
2.7 |
|
|
Bromobenzene |
2.997 |
3.0 |
|
|
1,4-Dichlorobenzene |
3.608 |
3.4 |
|
|
Major component |
2.804 |
2.9 |
760 |
100% |
Table 2. Powat pH=10.35
Substance |
Mean tr(n=2) |
Log Pow |
Pow |
Area % |
Formamide (t0)- unretained compound |
1.691 |
|
|
|
Toluene |
4.091 |
2.7 |
|
|
1,4-Dichlorobenzene |
5.077 |
3.4 |
|
|
Biphenyl |
6.814 |
4.0 |
|
|
1,2,4-Trichlorobenzene |
7.938 |
4.2 |
|
|
Dibenzyl |
10.571 |
4.8 |
|
|
Fluoranthene |
13.114 |
5.1 |
|
|
Major component |
8.019 |
4.3 |
1.8×104 |
100% |
Applicant's summary and conclusion
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