Registration Dossier
Registration Dossier
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EC number: 200-926-7 | CAS number: 76-02-8
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) 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:
- 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:
- 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
Constituent 1
- 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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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