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Partition coefficient

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Reference
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.
Reference:
Composition 1
Qualifier:
equivalent or similar to
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
Test material information:
Composition 1
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).

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