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EC number: 295-995-3 | CAS number: 92201-64-4 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Eucalyptus radiata australiana, Myrtaceae.
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- not specified
- Adequacy of study:
- weight of evidence
- Study period:
- no data
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data on partition coefficient comes from an online compilation using secondary data sources. Even if the details on method are missing and the substance is not deeply identified, the reference cited is peer-reviewed, and therefore considered to be reliable with acceptable restriction according to REACH TGD.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: Data on Partition Coefficient come from a secondary source (HSDB). No information on TEST GUIDELINE available
- GLP compliance:
- not specified
- Type of method:
- other: Data on Partition Coefficient comes from a secondary source (HSDB). No information on type of method available
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- ca. 4.57
- Remarks on result:
- other: pH and Temperature are not specified.
- Details on results:
- No further details
- Conclusions:
- The partition coefficient octanol-water (LogKow) of the test item is reported to be 4.57
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties.
A partition coefficient octanol-water (LogKow) value of 4.57 is cited for d,l-limonene (temperature and pH not reported).
- Endpoint:
- partition coefficient
- Type of information:
- not specified
- Adequacy of study:
- weight of evidence
- Study period:
- no data
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data on partition coefficient comes from an online compilation using secondary data sources. Even if the details on method are missing and the substance is not deeply identified, the reference cited is peer-reviewed, and therefore considered to be reliable with acceptable restriction according to REACH TGD.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: Data on Partition Coefficient come from a secondary source (HSDB). No information on TEST GUIDELINE available
- GLP compliance:
- not specified
- Type of method:
- other: Data on Partition Coefficient comes from a secondary source (HSDB). No information on type of method available
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- ca. 2.98
- Remarks on result:
- other: pH and Temperature are not specified.
- Details on results:
- No further details
- Conclusions:
- The partition coefficient octanol-water (LogKow) of the test item is reported to be 2.98
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties.
A partition coefficient octanol-water (LogKow) value of 2.98 is cited for alpha-terpineol (temperature and pH not reported).
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- October 2022
- 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
- Justification for type of information:
- QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction. - Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR estimation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- ca. 3.13
- Remarks on result:
- other: pH and temperature not reported
- Details on results:
- pH and temperature not reported.
- Conclusions:
- Calculated LogKow was estimated to be 3.13.
- Executive summary:
The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.69, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).
The calculated partition coefficient log Kow is 3.13.
Referenceopen allclose all
No further details
No further details
Results:
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
| Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419 |
| Frag | 4 | -CH2- [aliphatic carbon] | 0.4911 | 1.9644 |
| Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 |
| Frag | 1 | -O- [oxygen, aliphatic attach] | -1.2566 | -1.2566 |
| Frag | 2 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.5352 |
| Factor | 1 | Fused aliphatic ring unit correction | -0.3421 | -0.3421 |
| Const | Equation Constant | 0.2290 |
Log Kow = 3.1332
Appendix D
| Training Set | Validation Set | |||||
| Fragment | Descriptor | Coef | Max | Number | Max | Number |
| -CH3 | [aliphatic carbon] | 0.5473 | 13 | 1401 | 20 | 7413 |
| -CH2- | [aliphatic carbon] | 0.4911 | 18 | 1083 | 28 | 7051 |
| -CH | [aliphatic carbon] | 0.3614 | 16 | 460 | 23 | 3864 |
| -O- | [oxygen, aliphatic attach] - | -1.2566 | 5 | 108 | 12 | 1235 |
| -tert | Carbon [3 or more carbon attach] | 0.2676 | 4 | 130 | 8 | 1381 |
The following correction factors have been applied:
| Training Set | Validation Set | ||||
| Correction Factor Descriptor | Coef | Max | Number | Max | Number |
| Fused aliphatic ring unit correction | -0.3421 | 8 | 41 | 8 | 684 |
Description of key information
The partition coefficients (LogKow) of the test item, based on the three major known constituent, is estimated to be in the range between 2.98 and 4.57.
Key value for chemical safety assessment
Additional information
No study was conducted on the test chemical iself, as not relevant for an UVCB.
The partition coefficients (LogKow) of the test item was reliably estimated from data on its three major constituents (covering more than 83% of the composition).
The partition coefficients of the 2 major constituents (d,l-limonene and alpha-terpineol) of the test item come from literature (peer-reviewed).The partition coefficient of 1,8-cineol was calculated using the recommended QSAR(EpiSuite). This component falls inside the Applicability domain of the model.
The results are listed below:
- 1,8 -cineol, LogKOW = 3.13
- d,l-limonene, LogKOW = 4.57
- alpha-tepineol, LogKOW = 2.98
As the substance is an UVCB with constituents of different LogKow, the global LogKow of the test item will depend on the composition and loading rate. Therefore we considered the logKow of the three major constituents of the substance. The logKow values will be estimated using the lowest (2.98) and the highest (4.57) LogKow values of the three major constituents.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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