Registration Dossier
Registration Dossier
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EC number: 616-968-8 | CAS number: 8015-92-7
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:
- 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.
- 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 Where experimental values for partition coefficient were available, these superseded the predicted value for that constituent.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 Where experimental values for partition coefficient were available, these superseded the predicted value for that constituent.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.
Reference
| 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 |
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
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