Registration Dossier
Registration Dossier
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EC number: 273-381-6 | CAS number: 68958-92-9
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:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- other: EU Method A.24 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- December 2015 (REG (EC) No. 440/2008 amended by REG (EC) No. 2016/266)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- April 2004
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other: HPLC method and estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 8.7
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not applicable (estimation method)
- Details on results:
- The content of test item dissolved in the n-octanol sample was ≥ 121 g/L, the water solubility was ≤ 0.25 µg/L.
- Conclusions:
- The log Pow of 5.4 resulting from the HPLC method is in contrast with the preliminary log Pow of ≥ 8.7 (based on the water solubility and the observation that the test item readily dissolves in n-octanol) and a calculated log Pow of 19.2 (based on the atom/fragment contribution method of EPI SuiteTM). The results from an adsorption coefficient study using the HPLC method show that this method is possibly not applicable for this test item as it might be excluded from the stationary phase pores resulting in a shorter retention time than expected on hydrophobic interactions only. Furthermore, the test item was proven unstable in methanol as indicated by high resolution mass spectra of test item solutions in methanol recorded after preparation, after 4 hours and 27.5 hours. Thus, the log Pow obtained based on the water solubility and a visual n-octanol solubility test is used.
Reference
Description of key information
Log Pow ≥ 8.7 (calculated as the quotient of the n-octanol solubility and the water solubility) at 20°C (OECD 117, EU A.24)
Key value for chemical safety assessment
Additional information
Log Kow (Log Pow) ≥ 8.7 at the temparature of 20°C
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