3,5-diiodosalicylic acid

Eye irritation

Administrative data

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

Data source

Reference

Reference Type:

other: Predicted data

Title:

[R]: 39.3; Estimation for MMAS 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

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

Test material information

Constituent 1

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 (as cited in study report): 3,5-diiodosalicylic acid
- Substance type: Organic
- Physical state: solid

Test animals / tissue source

Species:

rabbit

Strain:

not specified

Test system

Vehicle:

not specified

Controls:

not specified

Results and discussion

In vivo

Results

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

Any other information on results incl. tables

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

Applicant's summary and conclusion

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).