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EC number: 208-341-9 | CAS number: 523-24-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- The study was conducted between 10 June 2005 and 11 August 2005
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 005
- Report date:
- 2005
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Diammonium phthalate
- EC Number:
- 208-341-9
- EC Name:
- Diammonium phthalate
- Cas Number:
- 523-24-0
- Molecular formula:
- C8H6O4.2H3N
- IUPAC Name:
- diammonium phthalate
- Test material form:
- solid: crystalline
Constituent 1
- Specific details on test material used for the study:
- Description: white crystalline solid
Lot number: 4172005
Date recieved: 02 June 2005
Storage conditions: room temperature, in the dark
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- -3.36
- Temp.:
- 22.4 °C
- pH:
- 7
- Remarks on result:
- other: phthalate component
- Key result
- Type:
- log Pow
- Partition coefficient:
- -3.49
- Temp.:
- 22.4 °C
- pH:
- 7
- Remarks on result:
- other: Ammonium component
- Details on results:
- The phthalate and ammonium components were analysed individually
Any other information on results incl. tables
Preliminary estimate:
Approximate solubility in n-octanol: ˂ 6.12 x 10-3g/l
Approximate solubility in water: > 886 g/l
Approximate POW: ˂ 6.91 x 10-6
Log10POW: ˂ -5.16
Definitive test:
Phthalate Component:
pH of n-octanol saturated water: 7.0
pH of stock solution: 7.0
Temperature: 22.4 ± 0.5°C
The partition coefficient determined for each sample is shown in the following table:
Sample number |
n-Octanol/Water volume ratio |
Partition coefficient |
Log10POW |
Mean partition coefficient |
1 |
20:1 |
5.17 x 10-4 |
-3.29 |
4.71 x 10-4 |
2 |
4.25 x 10-4 |
-3.37 |
||
3 |
10:1 |
4.02 x 10-4 |
-3.40 |
4.01 x 10-4 |
4 |
4.00 x 10-4 |
-3.40 |
||
5 |
5:1 |
4.65 x 10-4 |
-3.33 |
4.40 x 10-4 |
6 |
4.15 x 10-4 |
-3.38 |
Mean Pow : 4.37 x 10-4 ; log10 Pow :-3.36; Pow standard deviation: 4.58 x 10-5
Ammonium component :
pH of n-octanol saturated water: 7.0
pH of stock solution: 7.0
Temperature: 22.4 ± 0.5°C
The partition coefficient determined for each sample is shown in the following table:
Sample number |
n-Octanol/Water volume ratio |
Partition coefficient |
Log10POW |
Mean partition coefficient |
1 |
20:1 |
2.85 x 10-4 |
-3.55 |
2.90 x 10-4 |
2 |
2.96 x 10-4 |
-3.53 |
||
3 |
10:1 |
3.73 x 10-4 |
-3.43 |
3.62 x 10-4 |
4 |
3.52 x 10-4 |
-3.46 |
||
5 |
5:1 |
3.06 x 10-4 |
-3.52 |
3.13 x 10-4 |
6 |
3.20 x 10-4 |
-3.50 |
Mean Pow : 3.22 x 10-4 ; log10Pow:-3.49 ; Powstandard deviation: 3.41 x 10-5
Validation
Linearities of the detector response with respect to concentration were assessed. The results are shown as follows:
Component |
Phase |
Nominal concentration range (mg/l) |
Correlation coefficient |
phthalate |
aqueous |
0 to 200 |
1.00 |
phthalate |
organic |
0 to 20 |
1.00 |
Ammonium |
aqueous |
0 to 200 |
1.000 |
ammonium |
organic |
0 to 200 |
1.000 |
Recovery of analysis of the organic phase (ammonium component) of the sample procedme was assessed and proved adequate for the test. At a nominal concentration of 0.5 mg/I, a mean percentage recovery of 99.4 % was obtained (range 95.1 to 105%). Concentrations have not been corrected for recovery of analysis.
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient of the test material has been determined. For the phthalate component the partition coefficient was 0.000437 and the Log10 Pow was -3.36. For the ammonium component the partition coefficient was 0.000322 and the Log10 Pow was -3.49
- Executive summary:
Using the shake-flask method, Method 107 of the OECD Guidelines for Testing of Chemicals, 27 July 1995, the partition coefficient of the est material has been determined. The results are shown in the following table:
Component
Partition Coefficient
Log10Pow
Phthalate
4.37 x 10-4
-3.36
ammonium
3.22 x 10-4
-3.49
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