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EC number: 205-124-0 | CAS number: 133-91-5
Skin irritation / corrosion
Administrative data
- Endpoint:
- skin irritation: in vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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:
- [R]:QSAR Toolbox 3.1.0.21 Estimation for Primary Irritation Index for CAS 133-91-5
- 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:
- not specified
Test material
- Reference substance name:
- 3,5-diiodosalicylic acid
- EC Number:
- 205-124-0
- EC Name:
- 3,5-diiodosalicylic acid
- Cas Number:
- 133-91-5
- Molecular formula:
- C7H4I2O3
- IUPAC Name:
- 2-hydroxy-3,5-diiodobenzoic acid
- Details on test material:
- - Name of test material: 3,5-diiodosalicylic acid
- Molecular formula: C7H4I2O3
- Molecular weight: 389.91
- Substance type: Organic
- Physical state: Solid
- Smiles: C(=O)(O)c1c(O)c(I)cc(I)c1
Constituent 1
Test animals
- Species:
- rabbit
- Strain:
- not specified
Test system
- Type of coverage:
- occlusive
- Preparation of test site:
- not specified
- Vehicle:
- not specified
- Controls:
- not specified
Results and discussion
In vivo
Results
- Irritation parameter:
- primary dermal irritation index (PDII)
- Basis:
- mean
- Time point:
- other: 4.44
- 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 ( not "f") ) ) and ("g" and "h" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Phenols by Skin irritation/corrosion Inclusion rules by BfR
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.1
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Schiff base formation OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes OR SN2 OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Activated alkyl esters OR SN2 >> Nucleophilic substitution on benzylic carbon atom OR SN2 >> Nucleophilic substitution on benzylic carbon atom >> Benzylic esters by Protein binding by OASIS v1.1
Domain logical expression index: "d"
Similarity boundary:Target: C(=O)(O)c1c(O)c(I)cc(I)c1
Threshold=10%,
Dice(Atom centered fragments)
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O AND Group 17 - Halogens F,Cl,Br,I,At AND Group 17 - Halogens I by Chemical elements
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as Group 15 - Nitrogen N OR Group 16 - Sulfur S OR Group 17 - Halogens Br OR Group 17 - Halogens Cl OR Group 2 - Alkaline Earth Be,Mg,Ca,Sr,Ba,Ra by Chemical elements
Domain logical expression index: "g"
Parametric boundary:The target chemical should have a value of log Kow which is >= 3.57
Domain logical expression index: "h"
Parametric boundary:The target chemical should have a value of log Kow which is <= 5.06
Applicant's summary and conclusion
- Interpretation of results:
- irritating
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- The primary irritation index score of 3,5-diiodosalicylic acid in rabbit was estimated to be 4.44. This value indicates that the substance 3,5-diiodosalicylic acid is irritating to skin of rabbit.
- Executive summary:
The primary irritation index score of 3,5-diiodosalicylic acid in rabbit was estimated to be 4.44. This value indicates that the substance 3,5-diiodosalicylic acid is irritating to skin of rabbit.
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