Registration Dossier
Registration Dossier
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EC number: 217-793-6 | CAS number: 1955-46-0
Acute Toxicity: oral
Administrative data
- Endpoint:
- acute toxicity: oral
- Type of information:
- migrated information: read-across based on grouping of substances (category approach)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- R: QSAR Toolbox 2.3.0.1132 prediction for LD50 read across evaluation for 1955-46-0
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 012
- Bibliographic source:
- QSAR Toolbox version 2.3
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- On the basis of priciples of QSAR the prediction has been done as suggested by ECHA
- GLP compliance:
- not specified
Test material
- Reference substance name:
- Methyl 5-nitrohydrogen.isophthalate
- EC Number:
- 217-793-6
- EC Name:
- Methyl 5-nitrohydrogen.isophthalate
- Cas Number:
- 1955-46-0
- Molecular formula:
- C9H7NO6
- IUPAC Name:
- 3-(methoxycarbonyl)-5-nitrobenzoic acid
- Details on test material:
- SMILES:C(=O)(O)c1cc(C(=O)OC)cc(N(=O)=O)c1
Constituent 1
Test animals
- Species:
- other: Rattus norvegicus
- Sex:
- male/female
Administration / exposure
- Route of administration:
- oral: unspecified
Results and discussion
Effect levels
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 1 387.524 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: other details not available
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: LD50
Estimation method: Taking average value from the 10 nearest neighbours
Domain logical expression:Result: In Domain
("a" and ("b" and "c" ) )
Domain logical expression index: "a"
Similarity boundary:Target: C(=O)(O)c1cc(C(=O)OC)cc(N(=O)=O)c1
Threshold=50%,
Dice(Atom pairs)
Domain logical expression index: "b"
Parametric boundary:The target chemical should have a value of log Kow which is >= 0.99
Domain logical expression index: "c"
Parametric boundary:The target chemical should have a value of log Kow which is <= 2.64
Applicant's summary and conclusion
- Conclusions:
- The LD50 value for rat is found be 1387.52 mg/kg bw for methyl 5-nitrohydrogen.isophthalate.
- Executive summary:
The LD50 value for rat is found be 1387.52 mg/kg bw for methyl 5-nitrohydrogen.isophthalate.
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