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EC number: 250-938-1 | CAS number: 32162-27-9
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- 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
WSKOWWIN (EPIsuite)
2. MODEL (incl. version number)
WSKOWWIN v1.42
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 WSKOWWIN 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
- GLP compliance:
- no
- Other quality assurance:
- other: not applicable
- Type of method:
- other: not applicable
- Key result
- Water solubility:
- 260.6 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR result
- Details on results:
- The input physicochemical parameters fall within the acceptable limits of the model's descriptor domain.
- Conclusions:
- The water solubility of 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane was predicted as 260.6 mg/L using WSKOWWIN model integrated into EPISuite.
- Executive summary:
WSKOWWIN v1.42 model integrated into EPISuite was used to predict the water solubility of 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane. The water solubility of 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane was predicted as 260.6 mg/L at 25 °C.
Reference
Description of key information
WSKOWWIN v1.42 model integrated into EPISuite was used to predict the water solubility of 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane. The water solubility of 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,⁴]octane was predicted as 260.6 mg/L at 25 °C.
Key value for chemical safety assessment
- Water solubility:
- 260.6 mg/L
- at the temperature of:
- 25 °C
Additional information
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