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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:
9-10-2020
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: CC1=CC[C@H](CC=O)C1(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:
log Pow
Partition coefficient:
3.31
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-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde was predicted as 3.31 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-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde. 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-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde was predicted as 3.31.

Description of key information

Log n-octanol-water partition coefficient (log Kow) of 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde was predicted as 3.31 using KOWWIN v1.68 model integrated into EPISuite.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.31

Additional information