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Registration Dossier
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EC number: 217-793-6 | CAS number: 1955-46-0
Repeated dose toxicity: oral
Administrative data
- Endpoint:
- sub-chronic 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 "Effect LOEL" 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:
- rat
- Strain:
- other: no data;Wistar;Sprague-Dawley;F344;Charles River;F344/N;CD;Long-Evans;Albino, not further specified;SD-JCL
Administration / exposure
- Route of administration:
- oral: feed
Results and discussion
Effect levels
- Dose descriptor:
- other: "Effect LOEL"
- Effect level:
- 735.11 mg/kg bw/day (nominal)
- Based on:
- test mat.
- Sex:
- male/female
- Remarks on result:
- other: other details not available
Target system / organ toxicity
- Critical effects observed:
- not specified
- System:
- other: other details not available
- Treatment related:
- not specified
- Dose response relationship:
- not specified
- Relevant for humans:
- not specified
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: "effect LOEL"
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: Out of Domain
(("a" and "b" ) and ("c" and "d" ) )
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"
Similarity boundary:Target: C(=O)(O)c1cc(C(=O)OC)cc(N(=O)=O)c1
Threshold=60%,
Dice(Atom pairs)
Domain logical expression index: "c"
Parametric boundary:The target chemical should have a value of log Kow which is >= 1.55
Domain logical expression index: "d"
Parametric boundary:The target chemical should have a value of log Kow which is <= 1.79
Applicant's summary and conclusion
- Conclusions:
- Repeated dose LOEL effect on rat for methyl 5-nitrohydrogen.isophthalate is found to 735.11 mg/kg/day
- Executive summary:
Repeated dose LOEL effect on rat for methyl 5-nitrohydrogen.isophthalate is found to 735.11 mg/kg/day
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