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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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