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EC number: 250-938-1 | CAS number: 32162-27-9
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:
- 25-01-2021
- 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
- Justification for type of information:
- 1. SOFTWARE
KOWWIN (EPIsuite)
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: CC12OC1CC1CC2C1(C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No QMRF is currently available for this endpoint from the model developer. Methodology documentation/user guide discussing KOWWIN model performance have been provided.
5. APPLICABILITY DOMAIN
See attached report
6. ADEQUACY OF THE RESULT
See attached report - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR study result
- GLP compliance:
- no
- Other quality assurance:
- other: not applicable
- Type of method:
- other: QSAR approach: KOWWIN results are based on an Atom/Fragment Contribution (AFC) method.
- Partition coefficient type:
- octanol-water
- Analytical method:
- other: QSAR
- Key result
- Type:
- Pow
- Partition coefficient:
- 2.87
- Remarks on result:
- other: QSAR result
- Details on results:
- All the functional groups represented in the query chemical are covered by the Atom/Fragment Contribution (AFC) method
- Conclusions:
- Log n-octanol-water partition coefficient (log Kow) of 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane was predicted as 2.87 using KOWWIN v1.68 model integrated into EPISuite.
- Executive summary:
KOWWIN v1.68 (integrated into EPISuite) was used to predict the Log n-octanol-water partition coefficient (log Kow) of 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane. All the functional groups represented in the query chemical are covered by the Atom/Fragment Contribution (AFC) method applied using KOWWIN v1.68. Log Kow of 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane was predicted as 2.87.
Reference
Description of key information
KOWWIN v1.68 (integrated into EPISuite) was used to predict the Log n-octanol-water partition coefficient (log Kow) of 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane. All the functional groups represented in the query chemical are covered by the Atom/Fragment Contribution (AFC) method applied using KOWWIN v1.68. Log Kow of 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane was predicted as 2.87.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.87
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