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EC number: 240-198-8 | CAS number: 16052-06-5
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:
- from 2020-12-07 to 2020-12-10
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- 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:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Version / remarks:
- 2008
- Deviations:
- no
- Principles of method if other than guideline:
- Due to the fact that the test item showed no evaluable UV activity, a quantitative determination of the solubility via HPLC with UV detection was not possible. Thus, the solubility in water and n-octanol was estimated by extended preliminary tests. The log Pow was estimated based on the solubility ratio.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- < -3.6
- Temp.:
- 22 °C
- pH:
- 6.6
- Conclusions:
- The log Pow of the test item was determined to be < -3.6.
- Executive summary:
An experimental study was performed to determine the water-octanol partition coefficient according to Regulation (EC) No 440/2008 Method A.8. and OECD Test Guideline 107 using the shake flask method. Due to the fact that the test item showed no evaluable UV activity, a quantitative determination of the solubility via HPLC with UV detection was not possible. Thus, the solubility in water and n-octanol was estimated by extended preliminary tests. The log Pow was estimated based on the solubility ratio to be < -3.6.
Reference
First preliminary test for the estimation of the 1-octanol solubility
Amount of test item [g] | Total volume of added 1-octanol [mL] | Stirring time at RT [h:min] | Remark |
0.44 | 5 | 1:25 | Not dissolved |
0.44 | 25 | 1:05 | Not dissolved |
0.44 | 75 | 0:30 | Not dissolved |
According to the first preliminary test the solubility of the test item in 1-octanol was estimated to be c(1-octanol) < 5.87 g/L.
Second preliminary test for the estimation of the 1-octanol solubility
Amount of test item [g] | Total volume of added 1-octanol [mL] | Stirring time at RT [h:min] | Remark |
79.65 | 10 | 0:30 | Not dissolved |
79.65 | 60 | 15:30 | Not dissolved |
79.65 | 110 | 3:45 | Not dissolved |
79.65 | 160 | 52:15 | Not dissolved |
According to the second preliminary test the solubility of the test item in 1-octanol was estimated to be c(1-octanol) < 0.50 g/L.
With this value of the estimated 1-octanol solubility and the estimated water solubility of 1853.2 g/L ≤ c(water) < 2007.4 g/L, the partition coefficient of the test item can be estimated to be log Pow < -3.6.
Description of key information
The log Pow of the test item was determined to be < -3.6 (reference 4.7-1).
Key value for chemical safety assessment
Additional information
An experimental study was performed to determine the water-octanol partition coefficient according to Regulation (EC) No 440/2008 Method A.8. and OECD Test Guideline 107 using the shake flask method. Due to the fact that the test item showed no evaluable UV activity, a quantitative determination of the solubility via HPLC with UV detection was not possible. Thus, the solubility in water and n-octanol was estimated by extended preliminary tests. The log Pow was estimated based on the solubility ratio to be < -3.6.
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