Registration Dossier
Registration Dossier
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EC number: 217-793-6 | CAS number: 1955-46-0
Skin irritation / corrosion
Administrative data
- Endpoint:
- skin irritation: in vivo
- 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 "Primary Irritation Index" 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
- Guideline:
- other: other guideline:;OECD Guideline 404 (Acute dermal irritation / corrosion)
- 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:
- rabbit
Test system
- Type of coverage:
- other: no data;occlusive;semiocclusive
Results and discussion
In vivo
Results
- Irritation parameter:
- other: Primary Irritation Index
- Basis:
- mean
- Score:
- 0.914
- Reversibility:
- no data
- 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: "Primary Irritation Index"
Estimation method: Taking average value from the 7 nearest neighbours
Domain logical expression:Result: In 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 >= 0.951
Domain logical expression index: "d"
Parametric boundary:The target chemical should have a value of log Kow which is <= 2.07
Applicant's summary and conclusion
- Interpretation of results:
- not irritating
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- The Primary irritation index for methyl 5-nitrohydrogen.isophthalate is found to be 0.914. Since the value of PII is in between below 0.99 so it can be concluded that is substnace is bearly irritating to skin.
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