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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 2.3.0.1132 prediction for "Primary Irritation Index" read across evaluation for 618-83-7
Author:
Sustainability Support Services (Europe) AB
Year:
2012
Bibliographic source:
QSAR Toolbox version 2.3

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 2.3
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
- Name of test material : 5-hydroxyisophthalic acid
- Molecular formula : C8H6O5
- Substance type: Organic
- Physical state: Solid

Test animals

Species:
other: rabbit
Strain:
not specified

Test system

Type of coverage:
other: occlusive;no data
Preparation of test site:
not specified
Vehicle:
not specified

Results and discussion

In vivo

Results
Irritation parameter:
primary dermal irritation index (PDII)
Basis:
mean
Score:
1.16
Reversibility:
no data

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: "Primary Irritation Index"
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

((("a" and "b" ) and ("c" and ( not "d") ) ) and ("e" and "f" ) )

Domain logical expression index: "a"

Similarity boundary:Target: C(=O)(O)c1cc(C(=O)O)cc(O)c1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Similarity boundary:Target: C(=O)(O)c1cc(C(=O)O)cc(O)c1
Threshold=80%,
Dice(Atom pairs)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acid anhydride OR MA: Direct acylation involving a leaving group OR Mechanistic Domain: Acylation by Protein binding by OASIS

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.951

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.42

Applicant's summary and conclusion

Interpretation of results:
slightly irritating
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
By primary dermal irritation index (PDII) from QSAR, skin irritation score of 5-hydroxyisophthalic acid was estimated as 1.16.Based on this score 5-hydroxyisophthalic acid was found to be slightly irritating to the rabbit skin
Executive summary:
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By primary dermal irritation index (PDII) from QSAR, skin irritation score of 5-hydroxyisophthalic acid was estimated as 1.16.Based on this score 5-hydroxyisophthalic acid was found to be slightly irritating to the rabbit skin