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EC number: 941-821-2 | CAS number: -
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:
- 2014
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Guideline study performed under GLP. Estimated method was used in accordance with the relevant test guidelines and regulatory guidance.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- inspected March 2013; signature: May 2013
- Type of method:
- other: estimated method
- Partition coefficient type:
- octanol-water
- Analytical method:
- not specified
- Type:
- log Pow
- Partition coefficient:
- > 5.5
- Temp.:
- 20 °C
- pH:
- 7
- Type:
- Pow
- Partition coefficient:
- > 33 000
- Temp.:
- 35 °C
- pH:
- 7
- Conclusions:
- The partition coefficient of the test substance was estimated to be log Pow = 5.5 at 20 °C and pH 7.0 based on the test item solubilities in n-Octanol and water phases respectively.
- Executive summary:
The n-octanol-water partition coefficient was determined using an estimated method of EU Method A.8 and OECD 107 based on individual solubilities in n-Octanol and water. The partition coefficient of the test substance was estimated to be log Pow = >5.5 at 20 °C and neutral pH.
Reference
n-Octanol solubility
After a stirring period, the test sample was clear and no undissolved test substance was observed. From this, it was concluded that the n-octanol solubility at 20°C was > 1 x 10^3 g/l.
Water solubility
From the results of the critical micelle concentration measurements in an ISO 4311 study; it was concluded that the water solubility was 3 mg/l.
The Pow
The Pow was calculated with the results of the n-octanol and water solubility.
The partition coefficient (Pow) of the test substance was calculated with the results of the n-octanol and water solubility.
The Pow value of the test substance at 20°C was > 3.3 ± 10^5.
It corresponds with a log Pow value of > 5.5
Description of key information
log Pow = > 4.17 and < 4.25 at 30 °C and pH 6.7, OECD TG 117 - HPLC Method, 2017
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.25
- at the temperature of:
- 30 °C
Additional information
Key study: OECD TG 117, 2017 - The n-octanol/water partition coefficient was determined using the HPLC method within OECD TG 117 and EU Method A.8 in accordance with GLP. The test was performed with a concentration of 10.1 g test item/L injected at 10 µL with a mobile phase of 70% methanol : 30% HPLC water.Samples of the test item were analysed via HPLC on a C18 column with variable wavelength detector. Calibration was performed using six reference items with known log POW values (given by the guidelines). The dead time of the HPLC system was determined with thiourea. The dead time and the reference items were measured in duplicate. The test item was injected and measured in duplicate.Two individual partition coefficient values for each of the two-chromatographic resolved test item signals were derived.To confirm which peaks were the representative constituents, the applicable method parameters where transferred to a HPLC connected to a mass selective detector (MSD) which demonstrated that peaks 4 and 5 were the three constituents.A mean value was calculated from these individual log Pow values which were determined to be 4.17 and 4.25 respectively. The partition coefficient of the test item was determined to be log Pow 4.17 to 4.25 at a mean temperature 30°C and approximately neutral pH.
Supporting information: OECD TG 107, 2014 - The n-octanol-water partition coefficient was determined using an estimated method of EU Method A.8 and OECD 107 based on individual solubilities in n-Octanol and water. The partition coefficient of the test substance was estimated to be log Pow = >5.5 at 20 °C and neutral pH.
The weight of evidence indicates that the test item log Pow is > 4.17 and < 4.25.
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