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Physical & Chemical properties

Partition coefficient

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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) 1.1.4
- LogP model (MLogP) 1.0.0
- LogP model (ALogP) 1.0.0

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: O=C(O)C(Cl)(Cl)Cl
The registered substance being unstable in water, the logKow of its main degradation product (i.e. trichloroacetic acid) has been assessed to support the waiving. The justification of the analogue approach is available in the section on environmental fate and pathways as well as in aquatic ecotoxicity.

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:
Trichloroacetic acid
EC Number:
200-927-2
EC Name:
Trichloroacetic acid
Cas Number:
76-03-9
Molecular formula:
C2HCl3O2
IUPAC Name:
trichloroacetic acid
Test material form:
solid
Details on test material:
No data available
Specific details on test material used for the study:
SMILES: O=C(O)C(Cl)(Cl)Cl

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
1.33
Remarks on result:
other: no data on temperature and pH

Applicant's summary and conclusion

Conclusions:
The Log Kow of Trichloroacetic acid is 1.33.
Executive summary:

The Log Kow of Trichloroacetic acid is 1.33.

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