Registration Dossier
Registration Dossier
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EC number: 220-115-1 | CAS number: 2631-68-7
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- 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 limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE
DANISH QSAR
2. MODEL (incl. version number)
EPI WSKOW model
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES (used for QSAR prediction): c1(Cl)c(N(=O)=O)c(Cl)c(N(=O)=O)c(Cl)c1N(=O)=O
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 022
- Report date:
- 2022
Materials and methods
Test guideline
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- QSAR prediction using EPI WSKOW model
- GLP compliance:
- no
- Type of method:
- other: QSAR prediction
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 1,3,5-trichlorotrinitrobenzene
- EC Number:
- 220-115-1
- EC Name:
- 1,3,5-trichlorotrinitrobenzene
- Cas Number:
- 2631-68-7
- Molecular formula:
- C6Cl3N3O6
- IUPAC Name:
- 1,3,5-trichloro-2,4,6-trinitrobenzene
- Test material form:
- solid
Constituent 1
Study design
- Analytical method:
- not specified
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.38
- Remarks on result:
- other: Temperature and pH not specified
- Details on results:
- See report attached
Any other information on results incl. tables
Log Kow | 3.38 |
|
|
Log Kow Exp |
| Log Kow Exp Ref |
|
EPI WSKOW model | |||
LogKow: log octanol-water partition coefficient | |||
Applicant's summary and conclusion
- Conclusions:
- Log Kow = 3.38 (EPI WSKOW model, Danish QSAR database).
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