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EC number: 209-091-3 | CAS number: 555-32-8
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 03 April 2017 - 18 October 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Cross-reference
- Reason / purpose for cross-reference:
- reference to other study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Version / remarks:
- 2008
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Version / remarks:
- 1996
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Aluminium tribenzoate
- EC Number:
- 209-091-3
- EC Name:
- Aluminium tribenzoate
- Cas Number:
- 555-32-8
- Molecular formula:
- C7H6O2.1/3Al
- IUPAC Name:
- aluminium tribenzoate
- Test material form:
- solid: particulate/powder
- Details on test material:
- - Name of test material (as cited in study report): Aluminium tribenzoate
- Appearance: white powder
- Storage conditions: at room temperature
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.1
- Temp.:
- 20 °C
- pH:
- >= 7.4 - <= 8.1
- Key result
- Type:
- Pow
- Partition coefficient:
- 0.75
- Temp.:
- 20 °C
- pH:
- >= 7.4 - <= 8.1
- Details on results:
- - Concentration analysed in the stock solution was 0.040 g/L. (estimated value, calculated by extrapolation of the calibration curve)
- Nominal quantity of the substance in each test sample: 0.080 mg.
- Recovery (range) for the test samples: 63% - 93%. (see Table 1 below)
- The log Pow values were not within the criterion range of ± 0.3 log units. One log Pow value had a deviation of 0.4 log units. The result was caused by a low recovery (i.e. 63%). Since the deviation is small, exceeding only 0.1 unit, the results were accepted. The Pow and log Pow of the test item is given as the mean value of all measurements. (see Table 2 below)
Any other information on results incl. tables
Table 1: Recoveries
Ratio n-octanol : water [v:v] |
|
Analyzed quantity |
|
Recovery(2)
[%] |
n-octanol(1)[mg] |
water [mg] |
total [mg] |
||
1:1 |
0.024 |
0.0382 |
0.063 |
79 |
|
0.029 |
0.0381 |
0.067 |
84 |
1:2 |
0.026 |
0.0476 |
0.074 |
93 |
|
0.026 |
0.0474 |
0.074 |
93 |
2:1 |
0.020 |
0.0296 |
0.050 |
63 |
|
0.032 |
0.0300 |
0.062 |
78 |
(1) Estimated value, calculated by extrapolation of the calibration curve.
(2) Estimated value, since the analyzed concentration in the n-octanol phase was calculated by extrapolation of the calibration curve.
Table 2: Shake-flask results
Ratio n-octanol : water [v:v] |
Analyzed concentration |
Pow(2) |
|
log Pow (2) |
pH |
||
n-octanol(1)[g/L] |
water [g/L] |
individual |
|
mean |
|||
1:1 |
0.0041 |
0.00637 |
6.4E-1 |
|
7.0E-1 |
-0.2 |
7.4 |
|
0.0048 |
0.00635 |
7.6E-1 |
|
|
-0.1 |
7.5 |
1:2 |
0.0066 |
0.00595 |
1.1 |
|
1.1 |
0.0 |
8.0 |
|
0.0066 |
0.00592 |
1.1 |
|
|
0.0 |
8.0 |
2:1 |
0.0025 |
0.00741 |
3.4E-1 |
|
4.4E-1 |
-0.5 |
8.1 |
|
0.0040 |
0.00749 |
5.4E-1 |
|
|
-0.3 |
8.1 |
|
Mean |
7.5E-1 |
|
|
-0.1 |
|
|
|
Standard deviation |
3.1E-1 |
|
|
|
|
|
1 Estimated value, calculated by extrapolation of the calibration curve.
2 Estimated value, since the analyzed concentration in the n-octanol phase was calculated by extrapolation of the calibration curve.
Applicant's summary and conclusion
- Conclusions:
- The log Pow of the substance at neutral pH and 20°C was determined to be -0.1.
- Executive summary:
The log Pow of the substance was determined using the shake-flask method in a GLP study according to EC A.8, OECD 107 and OPPTS 830.7550. Quantitative analysis was performed by HPLC-UV. The partition coefficient was determined at 20°C and neutral pH, obtaining a Pow of 7.5E-1 and a log Pow of -0.1.
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