Registration Dossier
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EC number: 233-018-4 | CAS number: 10022-28-3
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- June 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- The partition coefficient of Octacetal was not able to be determined using OECD TG 117, HPLC Method. The structure of Octacetal lacks the conjugation needed to produce a signal on a UV detector, therefore the partition coefficient is not able to be determined by this method.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- yes
- Remarks:
- Only the calculation method is used not the experimental test
- GLP compliance:
- no
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.17
- Temp.:
- 25 °C
- Remarks on result:
- other: Calculated
- Conclusions:
- The log Kow of Octacetal is 3.17 (KowWin-EpiSuite method).
- Executive summary:
The log Kow of Octacetal is calculated because the structure of the substance lacks the conjugation needed to produce a signal on a UV detector. KowWin is used for calculation and results in a log Kow of 3.17. This QSAR method is appropriate for the following reasons:
In accordance with Annex IX a QSAR model can be used to predict the value needed when the QSAR criteria are satisfied. 1) The EpiSuite KOWWIN model is considered to be sufficiently scientifically valid because it uses the atoms of the model and the functional groups to calculate the log Kow of these groups and add them to calculate an overall log Kow; 2) The substance is in the applicability domain of the model because the substance contains carbon atoms and two ether bonds (acetal) that are considered in the calculation; 3) There is limited uncertainty in calculated value because all atoms are addressed and used for calculation of the Log Kow; 4) The calculation is adequately and reliably documented when using the model (for a picture of the calculation, see model outcome when using the Cas no of Octacetal being: 10022-28-3).
Reference
Description of key information
The log Kow of Octacetal is calculated because the structure of the substance lacks the conjugation needed to produce a signal on a UV detector. KowWin is used for calculation and results in a log Kow of 3.17. This QSAR method is appropriate for the following reasons:
In accordance with Annex IX a QSAR model can be used to predict the value needed when the QSAR criteria are satisfied. 1) The EpiSuite KOWWIN model is considered to be sufficiently scientifically valid because it uses the atoms of the model and the functional groups to calculate the log Kow of these groups and add them to calculate an overall log Kow; 2) The substance is in the applicability domain of the model because the substance contains carbon atoms and two ether bonds (acetal) that are considered in the calculation; 3) There is limited uncertainty in calculated value because all atoms are addressed and used for calculation of the Log Kow; 4) The calculation is adequately and reliably documented when using the model (for a picture of the calculation, see model outcome when using the Cas no of Octacetal being: 10022-28-3).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.17
- at the temperature of:
- 25 °C
Additional information
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