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Toxicological information

Skin irritation / corrosion

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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:
2013
Bibliographic source:
QSAR Toolbox version 3.1

Materials and methods

Test guideline
Qualifier:
according to
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
Name:
Unnamed
Type:
Constituent
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

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.