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EC number: 202-739-6 | CAS number: 99-20-7
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 27.02.2018
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPI suite Version 4.11
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
(C(C(O)C(O)C1O)CO)C1OC(OC(C(O)C2O)CO)C2O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Documentation of the methods (including literature references) is available within the software tool.
5. APPLICABILITY DOMAIN
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that log P estimates are less accurate for compounds outside the MW range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed. These points should be taken into consideration when interpreting model results.
6. ADEQUACY OF THE RESULT
The prediction is done for the endpoint in question. Therefore the results are treated as adequate. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR calculation using well established software tool
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- only in silico calculation
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. -5.48
- Temp.:
- 25 °C
- Conclusions:
- Using Epiwin v. 4.1, the Log Kow is determined to be - 5.48.
Reference
Description of key information
one calculation method done,
one experimental study available
For safety assessment, a value of 0 is used.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0
- at the temperature of:
- 25 °C
Additional information
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