Registration Dossier

Diss Factsheets

Physical & Chemical properties

Partition coefficient

Currently viewing:

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:
2017
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

Constituent 1
Chemical structure
Reference substance name:
Isopropyl trifluoroacetate
EC Number:
206-922-1
EC Name:
Isopropyl trifluoroacetate
Cas Number:
400-38-4
Molecular formula:
C5H7F3O2
IUPAC Name:
isopropyl trifluoroacetate
Test material form:
liquid
Details on test material:
Name: Isopropyl trifluoroacetate
CAS: 400-38-4

No other information
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.