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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:
04 October 2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Principles of method if other than guideline:
(Q)SAR prediction using EPISuite/KOWWIN model
Key result
Type:
log Pow
Partition coefficient:
4.74
Temp.:
20 °C
pH:
7
Remarks on result:
other: In silico prediction. Temperature and pH assumed values, but not relevant to calculation.
 Constituent  MW Fraction  LogPow of Component  Source of Log Pow Value
 Isohexyl angelate  0.377  4.07  Predicted (EPISuite)
 Methallyl angelate  0.253  3.08  Predicted (EPISuite)
 Isobutyl angelate  0.128

 3.09

 Predicted (EPISuite)

 Pinocarveol

 0.125

 3.2

 Experimental

 Pinocarvone

 0.062

 3.29

 Predicted (EPISuite)

 Alpha Pinene

 0.056

 4.44

 Experimental

Conclusions:
Partition coefficients (Log Pow) were predicted for the six constituent substances of Chamomile oil (UVCB) using EPISuite (KOWWIN model). The partition coefficient values obtained were weighted by molecular weight fraction to calculate an overall partition coefficient for chamomile oil. Where experimental values for partition coefficient were available, these superseded the predicted value for that constituent. The overall partition coefficient (Low Pow) of chamomile oil was predicted to be 4.74.
Executive summary:

Partition coefficients (Log Pow) were predicted for the six constituent substances of Chamomile oil (UVCB) using EPISuite (KOWWIN model). The partition coefficient values obtained were weighted by molecular weight fraction to calculate an overall partition coefficient for chamomile oil. Where experimental values for partition coefficient were available, these superseded the predicted value for that constituent. The overall partition coefficient (Low Pow) of chamomile oil was predicted to be 4.74.

Description of key information

Partition coefficients (Log Pow) were predicted for the six constituent substances of Chamomile oil (UVCB) using EPISuite (KOWWIN model). The partition coefficient values obtained were weighted by molecular weight fraction to calculate an overall partition coefficient for chamomile oil. Where experimental values for partition coefficient were available, these superseded the predicted value for that constituent. The overall partition coefficient (Low Pow) of chamomile oil was predicted to be 4.74.

Key value for chemical safety assessment

Additional information