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EC number: 484-440-2 | CAS number: 502157-74-6
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- Testing was conducted between 17 October 2003 and 03 November 2003.
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Deviations:
- not specified
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Sponsor's identification SBCAT-03
Description white powder
Lot number UK030622B
Date received 09 October 2003
Storage conditions room temperature in the dark
Data relating to the identity, purity and stability of the test material are the responsibility of the
Sponsor.
The following compositional information was supplied by the Sponsor:
The test material is a mixture of 4,4'-sulfonylbisphenol, partially salted with tetraphenyl phosphonium ions.
Due to the absence of a suitable analytical method to simultaneously quantify all components, separate analytical methods have been used to monitor the tetraphenyl phosphonium ions and the 4,4' -sulfonylbisphenol content of the test material. - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- -141
- Temp.:
- 21.5 °C
- pH:
- 5
- Details on results:
- Preliminary estimate
Approximate solubility in n-octanol: <3.33 x 10·2 g/1
Approximate solubility in water: 2.00 x 10·2 g/1
Definitive test
The mean peak areas obtained for the standard, stock and sample solutions are shown in "Any other information on results".
The total weights (mg) and analysed concentration (mg/I) of the respective phases are shown in
"Any other information on results"
pH of stock solution: 5.0
Temperature: 21.5 ± 0.5°C
The partition coefficient determined for each sample is shown in "Any other information on results".
Validation
The linearity of the detector response with respect to concentration was assessed over the nominal concentration range of 0 to 100 mg/I and 0 to 200 mg/I for the organic phase and aqueous phase analytical methods respectively. These were satisfactory with correlation coefficients of 1.000 and 0.998 being obtained.
Discussion
The preliminary estimation of the partition coefficient by visual assessment of the solubility in
water and n-octanol was not valid based on:
• Low solubility in both solvents
• The test material was a mixture of components anticipated to have differing solubility
characteristics in the two solvents. Therefore excess undissolved material observed may not
be representative of the test material as a whole.
The preferred method for the determination of the partition coefficient of mixtures is the HPLC
method, since definitive values can be obtained for each component. However the method was not applicable to the tetraphenyl phosphonium ion since this component retains a positive charge at all pH's. Therefore, the partition coefficient of this component was determined by the shake-flask method at the pH at which solubility was maximized in n-octanol within the environmentally
relevant range of pH 5 to 9. Based on the estimated dissociation constants of the
4,4'-sulfonylbisphenol (7.6 and 8.2), this condition was satisfied for the test material as a whole at
pH 5.
Substances having a log10 Pow greater than 3 are regarded as having the potential to bioaccumulate in the environment. - Conclusions:
- The partition coefficient of the test material has been determined to be 3.93 x 10-2 at 21.5 ± O.5 °C,
log10 Pow -1.41. - Executive summary:
Partition Coefficient (Tetraphenyl phosphonium ion). 3.93 x 10·2 at 21.5 ± 0.5 °C, log10 Pow - 1.41, using the shake-flask method, Method AS of Commission Directive 92/69/EEC and Method 830.7550 of the OPPTS Guidelines.
Reference
Organic Phase
Solution | Mean Peak Area |
Standard 6.14 mg/I | 305.005 |
Standard 6.29 mg/I | 320.532 |
Sample 1 | 118.567 |
Sample 2 | 118.349 |
Sample 3 | 127.357 |
Sample 4 | 128.979 |
Sample 5 | 144.178 |
Sample 6 | 146.515 |
Aqueous Phase
Solution | Mean Peak Area |
Standard 81.8 mg/I | 4.229 x 103 |
Standard 83.8 mg/I | 4.246 x 103 |
Sample 1 | 3.366 x 103 |
Sample 2 | 3.329 x 103 |
Sample 3 | 3.167 x 103 |
Sample 4 | 3.339 x 103 |
Sample 5 | 3.500 x 103 |
Sample 6 | 3.539 x 103 |
Stock Solution A | 3.556 x 103 |
Stock Solution B | 3.291 x 103 |
Sample Number | Volume of Water Saturated n-octanol (ml) | Volume of Stock Solution (ml) | Total Weight (mg)* | Organic Phase | Aqueous Phase | |||
Analysed Concentration (mg/l) | Total Weight (mg)ǂ | Analysed Concentration (mg/l) | Total Weight (mg)ǂ | pH | ||||
1 | 96 | 48 | 6.42 | 4.71 | 0.452 | 132 | 6.31 | 5.1 |
2 | 96 | 48 | 6.42 | 4.70 | 0.451 | 130 | 6.25 | 5.1 |
3 | 50 | 50 | 6.69 | 5.06 | 0.253 | 124 | 6.19 | 5.1 |
4 | 55 | 55 | 7.36 | 5.12 | 0.282 | 130 | 7.18 | 5.1 |
5 | 44 | 88 | 11.8 | 5.73 | 0.252 | 137 | 12.0 | 5.1 |
6 | 40 | 80 | 10.7 | 5.82 | 0.233 | 138 | 11.1 | 5.0 |
* From analysis of the stock solution
ǂ From analysis of the respective phase
pH of stock solution: 5.0
Temperature: 21.5 ± 0.5°C
Sample Number | n-Octanol/Water Volume Ratio | Partition Coefficient | Log10Pow | Mean Partition Coefficient |
1 | 2:1 | 3.58 x 10-2 | -1.45 | 3.60 x 10-2 |
2 | 3.61 x 10-2 | -1.44 | ||
3 | 1:1 | 4.09 x 10-2 | -1.39 | 4.01 x 10-2 |
4 | 3.93 x 10-2 | -1.41 | ||
5 | 1:2 | 4.19 x 10-2 | -1.38 | 4.20 x 10-2 |
6 | 4.21 x 10-2 | -1.38 |
Mean Pow : 3.93 x 10·2 log10 Pow: -1.41 Standard deviation : 2. 79 x 10·3
Description of key information
The partition coefficient of the test material has been determined to be 3.93 x 10-2 at 21.5 ± 0.5°C, log10 Pow -1.41.
The preferred method for the determination of the partition coefficient of mixtures is the HPLC method, since definitive values can be obtained for each component. However the method was not applicable to the tetraphenyl phosphonium ion since this component retains a positive charge at all pH's. Therefore, the partition coefficient of this component was determined by the shake-flask method at the pH at which solubility was maximized in n-octanol within the environmentally relevant range of pH 5 to 9. Based on the estimated dissociation constants of the 4,4'-sulfonylbisphenol (7.6 and 8.2), this condition was satisfied for the test material as a whole at pH 5.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -1.41
- at the temperature of:
- 21.5 °C
Additional information
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