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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Toxicological information

Skin irritation / corrosion

Currently viewing:

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
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

Constituent 1
Chemical structure
Reference substance name:
5-hydroxyisophthalic acid
EC Number:
210-565-7
EC Name:
5-hydroxyisophthalic acid
Cas Number:
618-83-7
Molecular formula:
C8H6O5
IUPAC Name:
5-hydroxybenzene-1,3-dicarboxylic acid
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