Registration Dossier
Registration Dossier
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EC number: 279-505-5 | CAS number: 80584-91-4
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: well documented GLP based study according to OECD guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask 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:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 0.94
- Temp.:
- 20 °C
- pH:
- 2
- Remarks on result:
- other: logPow was in between 0.94 +/- 0.01
- Details on results:
- The estimated partition coefficient is an average from the 6 conducted measurements (6 vials). The individual results of each vial are presented in the following table.
- Conclusions:
- The partition coefficient (log Pow) of 6,6',6"-(1,3,5-triazyne-2,4,6-triyltriimino-trihexanoic acid is 0.94 at 20°C and at a pH of 2.
- Executive summary:
The partition coefficient (logPow) of 6,6',6"-(1,3,5-triazyne-2,4,6-triyltriimino-trihexanoic acid (TC) was determined according to the OECD Guideline 107 (Partition Coefficient (n-octanol / water) using the Shake Flask Method. The test item was dissolved in 1-octanol and the test was conducted at a pH of 2 due to the pKa of TC of about 3.9. Overall, six replicates were performed. The concentration of the test item was determined by HPLC. The calculated logPow of TC was 0.94 (20°C, pH 2).
Reference
The table summarises the results of all 6 individual measurements.
vial number |
1 |
2 |
3 |
4 |
5 |
6 |
Volume 1-octanol phase/volume of water phase |
1:1 |
1:2 |
2:1 |
|||
Pow= C1-octanol/Cwater |
8.61 |
8.47 |
7.50 |
10.01 |
8.20 |
8.74 |
Average Pow+ standard deviation |
8.54±0.10 |
8.76±1.77 |
8.47±0.838 |
|||
Average Pow+ standard deviation |
8.59±0.15 |
|||||
log Pow= log(C1-octanol/Cwater) |
0.94 |
0.93 |
0.88 |
1.00 |
0.91 |
0.94 |
Average log Pow+ standard deviation |
0.94±0.01 |
0.94±0.08 |
0.93±0.02 |
|||
Average log Pow+ standard deviation |
0.94±0.01 |
|||||
Description of key information
The partition coefficient (logPow) of 6,6',6"-(1,3,5-triazyne-2,4,6-triyltriimino-trihexanoic acid (TC) was determined according to the OECD Guideline 107 (Partition Coefficient (n-octanol / water) using the Shake Flask Method. The test item was dissolved in 1 -octanol and the test was conducted at a pH of 2 due to the pKa of TC of about 3.9. Overall, six replicates were performed. The concentration of the test item was determined by HPLC. The calculated logPow of TC was 0.94 (20°C, pH 2).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.94
- at the temperature of:
- 20 °C
Additional information
at pH 2
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