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EC number: 290-010-3 | CAS number: 90063-52-8 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Citrus aurantifolia, Rutaceae.
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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 adequate and reliable documentation / justification
- Remarks:
- The results were obtained for the known constituents of lime oil, combining empirical and calculated results (estimated by the QSAR Kowwin v 1.67). The constituents of lime oil cold-pressed fall within the applicability domain of the model. The results provided are adequate for the purpose of Classification and Labelling
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The partition coefficient of a NCS has little meaning. The range of Log Kow was based on empirical results for limonene and for the constituents the results were predicted based on structural molecular fragments by the KOWWIN program of EPIWIN.
Calculated and measured data on the constituents are obtained from Kowwin v1.67. Figure 1 (attached as a picture) shows that most measured values are lower than the estimated values. It is also clear from the figure that for many constituents, measured log Kow values vary. Sometimes this variation is more than one log unit, especially for the more hydrophobic constituents with a log Kow > 4. It is generally recognized that the log Kow determination of more hydrophobic substances is easily prone to experimental flaws and that for this group it is important to use adequate methods designed to determine higher log Kow values.
This is considered valid because of the variation of measured log Kow values for the constituents, the unknown method of determination and because the calculated log Kow are generally more conservative (higher) than the measured log Kow. - GLP compliance:
- no
- Type of method:
- other: Calculation by estimation and empirical for major constituent
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.33 - 7.12
- Remarks on result:
- other: The model does not provide Temp or pH data for the prediction.
- Details on results:
- No data
- Conclusions:
- The log Kow range of the constituents of lime oil is 3.13 - 7.12. The percentage of constituents with log Kow >4 is 84%.
- Executive summary:
Log Kow was estimated for the constituents of Lime Oil using the program KOWWIN of EPIWIN. The validity of the approach was checked by comparison of measured and predicted values for related substances. Only for the main constituent limonene the empirical log Kow was used.
The log Kow range for lime oil constituents was found to be 3.13 - 7.12. The percentage of constituents with log Kow >4 is 84%.
Reference
| Substance | CAS | Fraction | Estimated log Kow) |
| D-limonene | 5989-27-5 | 0.44 | 4.38 (measured, Griffin et al 1999) |
| Citral | 5392-40-5 | 0.03 | 3.45 |
| Myrcne B | 123-35-3 | 0.01 | 4.88 |
| γ-terpinene | 99-85-4 | 0.1 | 4.75 |
| alpha-pinene | 7785-70-8 | 0.02 | 4.27 |
| Beta-Pinene | 127-91-3 | 0.1 | 4.35 |
| Neryl Acetate | 141-12-8 | 0.01 | 4.48 |
| Sabinene | 3387-41-5 | 0.03 | 4.69 |
| Alpha-Terpineol | 98-55-5 | 0.07 | 3.33 |
| Terpinolene | 586-62-9 | 0.06 | 4.88 |
| 5-Geranoxy-7-methoxycoumarin | 7380-39-4 | 0.02 | 5.78 |
| Alpha-Bergamotene | 13474-59-4 | 0.01 | 6.57 |
| Alpha-Terpinene | 99-86-5 | 0.01 | 4.75 |
| Furocomarins | N/A | 0.03 | N/A |
| Beta-Bisabolene | 495-61-4 | 0.01 | 7.12 |
| Farnesene | 502-61-4 | 0.01 | 5.77 |
| Para-Cymene | 99-87-6 | 0.01 | 4.00 |
| Cineoles (1,4- and 1,8 -) | 470 -67 -7 | 0.04 | 3.13 |
Description of key information
The log Kow of the constituents of lime Oil is above 4.0 for 84% of the composition.
With log Kow 4.38, limonene represents the group with a high log Kow.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.38
Additional information
The predicted log Kow of the constituents of Lime Oil (typical composition) ranges from 3.13 - 7.12. Log Kow is above 4.0 for 84% of the typical constituent composition, whereas the lowest (3.13) and highest (7.12) values were for constituents comprising 4 and 1% respectively. For limonene the log Kow was 4.38.
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