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EC number: 205-124-0 | CAS number: 133-91-5
Endpoint summary
Administrative data
Description of key information
3,5-diiodosalicylic acid was found to be moderately irritating to the skin and slightly irritating to eye.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- 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
- 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
- Species:
- rabbit
- Strain:
- not specified
- Type of coverage:
- occlusive
- Preparation of test site:
- not specified
- Vehicle:
- not specified
- Controls:
- not specified
- 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
- 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.
Reference
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
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye 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
- 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
- Species:
- rabbit
- Strain:
- not specified
- Vehicle:
- not specified
- Controls:
- not specified
- Irritation parameter:
- other: MMAS(modified maximum average score (MMAS))
- Basis:
- mean
- Score:
- 39.3
- Reversibility:
- not specified
- Remarks on result:
- other: irritating to eye of rabbit
- Interpretation of results:
- irritating
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- The modified maximum average score (MMAS) from QSAR eye irritation score of 3,5-diiodosalicylic acid is estimated as 39.3. This score indicates that 3,5-diiodosalicylic acid is irritating to the eye of rabbit.(as the criteria MMAS ≤ 59 is irritating).
- Executive summary:
The modified maximum average score (MMAS) from QSAR eye irritation score of 3,5-diiodosalicylic acid is estimated as 39.3. This score indicates that 3,5-diiodosalicylic acid is irritating to the eye of rabbit.(as the criteria MMAS ≤ 59 is irritating).
Reference
The prediction was based on dataset comprised from the following descriptors: MMAS
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" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Halogens AND Non-Metals by Groups of elements
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 Acylation OR Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> Acyl halide of carboxylic acids OR Acylation >> Direct acylation involving a leaving group >> N-acylamides OR Acylation >> Direct acylation involving a leaving group >> N-acylsulphonamides OR SN2 OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> alpha-haloalkanes by Protein binding by OASIS v1.1
Domain logical expression index: "d"
Parametric boundary:The target chemical should have a value of log Kow which is >= 2.21
Domain logical expression index: "e"
Parametric boundary:The target chemical should have a value of log Kow which is <= 5.88
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Additional information
Skin Irritation:
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 moderately irritating to skin of rabbit.
Eye Irritation:
The test method used for eye irritation wasmodified maximum average score (MMAS) from QSAR eye irritation score of 3,5-diiodosalicylic acid is estimated as 39.3. This score indicates that 3,5-diiodosalicylic acid is irritating to the eye of rabbit.(as the criteria MMAS ≤ 59 is irritating).
Justification for selection of skin irritation / corrosion endpoint:
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 moderately irritating to skin of rabbit.
Justification for selection of eye irritation endpoint:
The modified maximum average score (MMAS) from QSAR eye irritation score of 3,5-diiodosalicylic acid is estimated as 39.3. This score indicates that 3,5-diiodosalicylic acid is irritating to the eye of rabbit.(as the criteria MMAS ≤ 59 is irritating).
Effects on skin irritation/corrosion: moderately irritating
Effects on eye irritation: slightly irritating
Justification for classification or non-classification
The available studies indicate that the substance 3,5-diiodosalicylic acid is classified as a slightly irritating to eye and moderately irritating to skin according to CLP regulation.
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