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EC number: 619-290-0 | CAS number: 97780-06-8
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:
- 2 009
- Report date:
- 2009
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Reference substance 002
- Cas Number:
- 97780-06-8
- Test material form:
- solid
- Details on test material:
- - Purity: 100%
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- Pow
- Partition coefficient:
- 3.446
- Temp.:
- 20 °C
- Remarks on result:
- other: Pow = 3.446 ± 0.616, log Pow = 0.53 ± 0.08
- Remarks:
- Milli-Q water, no pH reported
- Key result
- Type:
- Pow
- Partition coefficient:
- 101.934
- Temp.:
- 20 °C
- pH:
- 4
- Remarks on result:
- other: Pow = 101.934 ± 8.556, log Pow = 2.01 ± 0.03
- Key result
- Type:
- Pow
- Partition coefficient:
- 0.531
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: Pow = 0.531± 0.013, log Pow = -0.28 ± 0.01
- Key result
- Type:
- Pow
- Partition coefficient:
- 0.015
- Temp.:
- 20 °C
- pH:
- 9
- Remarks on result:
- other: Pow = 0.0149 ± 0.0025, log Pow = -1.83 ± 0.07
Any other information on results incl. tables
The analysed concentration of the test substance stock solutions prepared in n-octanol presaturated for the tests with Milli-Q water and pH 4.0, 7.0, and 9.0 aqueous buffer solutions were 8.647, 7.743, 8.305, and 7.826 µg/mL, respectively.
The mean partition coefficient log Pow(Pow) of the test substance is presented below:
OCTANOL-AQUEOUS PHASE |
RATIO |
MEAN POW |
MEAN LOG POW |
Octanol-Milli-Q Water |
1:1 |
3.018 |
0.48 |
1:2 |
4.23 |
0.63 |
|
2:1 |
3.09 |
0.49 |
|
Octanol-pH 4.0 |
1:1 |
101.714 |
2.01 |
1:2 |
111.422 |
2.05 |
|
2:1 |
92.666 |
1.97 |
|
Octanol-pH 7.0 |
1:1 |
0.54 |
-0.27 |
1:2 |
0.527 |
-0.28 |
|
2:1 |
0.527 |
-0.28 |
|
Octanol-pH 9.0 |
1:1 |
0.0158 |
-1.8 |
1:2 |
0.0158 |
-1.81 |
|
2:1 |
0.0131 |
-1.89 |
The overall mean partition coefficient log Powand Powof the test substance at 20 ± 1ºC is presented below:
OCTANOL-AQUEOUS PHASE |
OVERALL MEAN MEAN POW± S.D. |
OVERALL MEAN LOG POW± S.D. |
|
Octanol-Milli-Q Water |
3.446 ± 0.616 |
0.53 ± 0.08 |
|
Octanol-pH 4.0 |
101.934 ± 8.556 |
2.01 ± 0.03 |
|
Octanol-pH 7.0 |
0.531± 0.013 |
-0.28 ± 0.01 |
|
Octanol-pH 9.0 |
0.0149 ± 0.0025 |
-1.83 ± 0.07 |
Applicant's summary and conclusion
- Conclusions:
- The pH has a significant effect on the octanol / water partition coefficient (Pow) of the test substance.
log Pow = -0.28 at pH 7 and 20°C
Pow = 0.531 at pH 7 and 20°C - Executive summary:
The study was conducted to determine the partition coefficient of the test substance. The partition coefficient was determined according to OECD Guideline 107 and OPPTS 830.7550. The study was conducted using Milli-Q water and pH 4.0, 7.0 and 9.0 aqueous buffer solutions to determine the effect of pH on the partition coefficient of the test substance.
The overall mean partition coefficient log Pow and Pow of the test substance at 20 ± 1ºC is presented below.
OCTANOL-AQUEOUS PHASE
OVERALL
MEAN POW± S.D.
OVERALL MEAN
LOG POW± S.D.
Octanol-Milli-Q Water
3.446 ± 0.616
0.53 ± 0.08
Octanol-pH 4.0
101.934 ± 8.556
2.01 ± 0.03
Octanol-pH 7.0
0.531± 0.013
-0.28 ± 0.01
Octanol-pH 9.0
0.0149 ± 0.0025
-1.83 ± 0.07
.
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