Registration Dossier
Registration Dossier
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EC number: 220-115-1 | CAS number: 2631-68-7
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2022
- 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 WATERNT 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 followed
- Principles of method if other than guideline:
- QSAR prediction using the Danish QSAR database
- GLP compliance:
- no
- Type of method:
- other: EPI WATERNT model. Water solubility from Kow and from fragments
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
Results and discussion
Water solubilityopen allclose all
- Water solubility:
- 2.964 mg/L
- Conc. based on:
- test mat.
- Remarks on result:
- other: Water solubility from fragments. Temperature and pH not specified
- Water solubility:
- 5.205 mg/L
- Conc. based on:
- test mat.
- Remarks on result:
- other: Water solubility from Kow. Temperature and pH not specified
- Details on results:
- See report attached
Any other information on results incl. tables
Water solubility from Kow (mg/L) | 5.205 | Water solubility from Fragments (mg/L) | 2.9638 |
Water solubility Exp (mg/L) |
| Water solubility Exp Ref |
|
EPI WATERNT model | |||
Applicant's summary and conclusion
- Conclusions:
- Water solubility determined using EPI WATERNT model.
Water solubility from Kow (mg/L) 5.205
Water solubility from Fragments (mg/L) 2.9638
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