Registration Dossier
Registration Dossier
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EC number: 206-922-1 | CAS number: 400-38-4
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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: VEGA
2. MODEL (incl. version number)
- LogP model (Meylan/Kowwin) v. 1.1.4
- LogP model (MLogP) v. 1.0.0
- LogP model (ALogP) v. 1.0.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: O=C(OC(C)C)C(F)(F)F
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
These models provide a quantitative prediction of water/octanol partition coefficient (LogP).
5. APPLICABILITY DOMAIN
The applicability domain of each models is available in the attached documents below with the name begins by "VegaINC_doc_ModelGuide".
6. ADEQUACY OF THE RESULT
Log Kow is a relevant information to determine the environmental classification according to the UN GHS and CLP.
Data source
Reference
- Title:
- Report - Prediction and Applicability Domain analysis for models: LogP model (Meylan/Kowwin) 1.1.4; LogP model (MLogP) 1.0.0; LogP model (ALogP) 1.0.0
- Year:
- 2 017
- Bibliographic source:
- VEGA in silico platform version 1.1.4
Materials and methods
- Principles of method if other than guideline:
- These models provide a quantitative prediction of water/octanol partition coefficient (LogP).
See the attached report (Attached justification) for more information
Test material
- Reference substance name:
- Isopropyl trifluoroacetate
- EC Number:
- 206-922-1
- EC Name:
- Isopropyl trifluoroacetate
- Cas Number:
- 400-38-4
- Molecular formula:
- C5H7F3O2
- IUPAC Name:
- propan-2-yl 2,2,2-trifluoroacetate
- Test material form:
- liquid
- Details on test material:
- Name: Isopropyl trifluoroacetate
CAS: 400-38-4
No other information
Constituent 1
- Specific details on test material used for the study:
- SMILES: O=C(OC(C)C)C(F)(F)F
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 1.55 - < 1.84
- Remarks on result:
- other: no data on temperature and pH
Applicant's summary and conclusion
- Conclusions:
- The Log Kow of Isopropyl trifluoroacetate is between 1.55 and 1.84.
- Executive summary:
The Log Kow of Isopropyl trifluoroacetate is between 1.55 and 1.84 based on QSAR models.
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