Registration Dossier
Registration Dossier
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EC number: 225-767-0 | CAS number: 5063-03-6
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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:
- The reliability assessment of the prediction is presented in the attached document (QPRF). QSAR model reporting format is shown in the QMRF file attached.
Data source
Reference
- Reference Type:
- other: QSAR model
- Title:
- VEGA in silico platform
- Year:
- 2 022
- Bibliographic source:
- [1] Martin, T; Toxicity Estimation Software Tool (TEST); U.S. Environmental Protection Agency, Washington, DC, (2016) https://www.epa.gov/chemical-research/toxicity-estimation-software-tool-test
Materials and methods
Test guideline
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: ECHA guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals.
Test material
- Reference substance name:
- Methyl (8,9,10-trinorborn-5-en-2-yl) ketone
- EC Number:
- 225-767-0
- EC Name:
- Methyl (8,9,10-trinorborn-5-en-2-yl) ketone
- Cas Number:
- 5063-03-6
- Molecular formula:
- C9H12O
- IUPAC Name:
- 1-{bicyclo[2.2.1]hept-5-en-2-yl}ethan-1-one
Constituent 1
- Specific details on test material used for the study:
- O=C(C)C2CC1C=CC2(C1)
Results and discussion
Water solubility
- Key result
- Water solubility:
- 5 691 mg/L
- Conc. based on:
- test mat.
- Remarks on result:
- other: in silico prediction
Any other information on results incl. tables
The prediction was deemed to be reliable on the basis of the parameters listed above. The molecule falls into the applicability domain of the model.
Applicant's summary and conclusion
- Conclusions:
- The water solubility was predicted to be 5691 mg/L.
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