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Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
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EC number: 202-548-8 | CAS number: 96-97-9
Skin irritation / corrosion
Administrative data
- Endpoint:
- skin irritation: in vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- Estimation for Primary Irritation Index for CAS 96-97-9
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 013
- Bibliographic source:
- QSAR Toolbox version 3.1
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.1
- GLP compliance:
- no
Test material
- Reference substance name:
- 5-nitrosalicylic acid
- EC Number:
- 202-548-8
- EC Name:
- 5-nitrosalicylic acid
- Cas Number:
- 96-97-9
- Molecular formula:
- C7H5NO5
- IUPAC Name:
- 5-nitrosalicylic acid
- Details on test material:
- - Name of test material (as cited in study report): 5-nitrosalicylic acid
- Substance type: Organic
- Physical state: solid
Constituent 1
Test animals
- Species:
- rabbit
- Strain:
- New Zealand White
Test system
- Type of coverage:
- occlusive
- Preparation of test site:
- not specified
- Vehicle:
- not specified
- Controls:
- not specified
- Number of animals:
- 5-6 animals
Results and discussion
In vivo
Results
- Irritation parameter:
- primary dermal irritation index (PDII)
- Basis:
- mean
- Score:
- 2
- Reversibility:
- no data
- Remarks on result:
- other: irritating to skin of rabbit
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: "Primary Irritation Index"
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((("a" and ("b" and ( not "c") ) ) and "d" ) and "e" ) and "f" ) and "g" ) and ("h" and "i" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 16 - Oxygen O by Chemical elements
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 16 - Oxygen O by Chemical elements
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Group 14 - Metalloids Si,Ge OR Group 16 - Sulfur S OR Group 17 - Halogens Cl OR Group 17 - Halogens F OR Group 17 - Halogens F,Cl,Br,I,At OR Group 2 - Alkaline Earth Be,Mg,Ca,Sr,Ba,Ra by Chemical elements
Domain logical expression index: "d"
Similarity boundary:Target: C(=O)(O)c1c(O)ccc(N(=O)=O)c1
Threshold=10%,
Dice(Atom centered fragments)
Domain logical expression index: "e"
Similarity boundary:Target: C(=O)(O)c1c(O)ccc(N(=O)=O)c1
Threshold=20%,
Dice(Atom centered fragments)
Domain logical expression index: "f"
Similarity boundary:Target: C(=O)(O)c1c(O)ccc(N(=O)=O)c1
Threshold=30%,
Dice(Atom centered fragments)
Domain logical expression index: "g"
Similarity boundary:Target: C(=O)(O)c1c(O)ccc(N(=O)=O)c1
Threshold=40%,
Dice(Atom centered fragments)
Domain logical expression index: "h"
Parametric boundary:The target chemical should have a value of log Kow which is >= 2.02
Domain logical expression index: "i"
Parametric boundary:The target chemical should have a value of log Kow which is <= 3.69
Applicant's summary and conclusion
- Interpretation of results:
- irritating
- Remarks:
- Migrated information 2 Criteria used for interpretation of results: EU
- Conclusions:
- By primary dermal irritation index (PDII) from QSAR, skin irritation score of 5-nitrosalicylic acid estimated as 2.Based upon this score it is indicated that 5-nitrosalicylic acid is irritating to the skin of rabbit .
- Executive summary:
By primary dermal irritation index (PDII) from QSAR, skin irritation score of 5-nitrosalicylic acid estimated as 2.Based upon this score it is indicated that 5-nitrosalicylic acid is irritating to the skin of rabbit .
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