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EC number: 203-412-0 | CAS number: 106-58-1
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:
- 2013-10-24 - 2013-10-31
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- It should be noted that the pKa of the substance indicates that the test should have been performed at a pH one pH unit above the pKa (free base). However, a partition coefficient at a more relevant pH is considered more applicable and hence the resulting value (actually the log D value at pH 8.0-8.3) can be accepted.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- yes
- Remarks:
- The substance is inoizable and hence the test should have been performed on the substance in its non-ionized form
- 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:
- SOURCE OF TEST MATERIAL
- Lot/batch number of test material: 1903-3/2012
- Purity: not indicated
- Appearance: clear liquid - Analytical method:
- other: UV-spectrophotometric analysis
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.26
- Temp.:
- 20 °C
- pH:
- 8 - 8.3
- Details on results:
- Preliminary estimation: the sample appeared completely miscible in both water and 1-octanol. As a result a Log Pow could not be estimated from the preliminary test.
- Conclusions:
- The octanol/water partition coefficient (log Pow) of the test substance was determined as -0.26 at pH 8.0 - 8.3 and 20°C.
Reference
As the preliminary test revealed no estimated Log Pow, this value has been determined from software predictions to be -0.4.
Formal analysis:
Due to the apparent complete miscibility observed in both phases it is possible that properties such as density and functionality will have a disproportionate effect on the LogP value obtained practically. Due to this, consideration should be given to the LogP values obtained from software estimation.
Software estimation:
The prediction software uses SMILES input to calculate the partition coefficient.
Log Octanol-Water Partition Coef (SRC)
Log Kow (Experimental Database match) = -0.40
Exper. Ref: Hansch, C et al. (1995)
Description of key information
The log Pow of the test substance was determined to be -0.26 in a GLP study with EU method A.8 at 20°C and pH 8.0-8.3, following the shake-flask method (Younis, 2013).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -0.26
- at the temperature of:
- 20 °C
Additional information
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