3,5-diiodosalicylic acid

Endpoint summary

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

Reference

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

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

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.

Endpoint conclusion

Endpoint conclusion:

adverse effect observed (irritating)

Eye irritation

Link to relevant study records

Reference

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

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

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).

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.