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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
4/10/2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The information is derived from a reliable non-GLP in-house study according to OECD TG 117 (HPLC).
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
4.3
Temp.:
25 °C
Remarks on result:
other: pH is not provided but not considered critical
Type:
log Pow
Partition coefficient:
4.4
Temp.:
25 °C
Remarks on result:
other: pH is not provided but not considered critical
Details on results:
The log Kow of 4.3 is selected as a key value because it can be related to the two major isomers on the basis of KOWWIN calculations. This model predicts a log Kow of 3.99 for the terpinyl bond (double bond with methyl group) and for the external double bond a log Kow of 4.07. The pH is assessed not to be critical based on the absence of acidic and basic structural features of Oxaspirane-819 and in its molecular structure.
Conclusions:
The partition coefficient of Oxaspirane-819 has been determined as log P = 4.3 at 25°C in a study equivalent to OECD Guideline 117 (HPLC method) in a reliable non-GLP study.
Executive summary:

The partition coefficient of Oxaspirane-819 has been determined as log P = 4.3 and 4.4 at 25°C in a study equivalent to OECD Guideline 117 (HPLC Method). The log Kow of 4.3 is selected as a key value because it can be related to the two major isomers on the basis of KOWWIN calculations. This model predicts a log Kow of 3.99 for the terpinyl bond (double bond with methyl group) and for the external double bond a log Kow of 4.07.

Description of key information

The partition coefficient of Oxaspirane-819 has been determined as log P = 4.3 and 4.4 at 25°C in a study equivalent to OECD Guideline 117 (HPLC Method). The log Kow of 4.3 is selected as a key value because it can be related to the two major isomers on the basis of KOWWIN calculations. This model predicts a log Kow of 3.99 for the terpinyl bond (double bond with methyl group) and for the external double bond a log Kow of 4.07.

Key value for chemical safety assessment

Log Kow (Log Pow):
4.3
at the temperature of:
25 °C

Additional information