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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
skin sensitisation: in vivo (non-LLNA)
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 "Skin Sensitisation" 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
Type of study:
Draize test

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

In vivo test system

Test animals

Species:
human
Sex:
not specified

Study design: in vivo (non-LLNA)

Induction
Route:
other: occlusive and semi occlusive
Vehicle:
no data
Challenge
Route:
other: no data
Vehicle:
no data

Results and discussion

In vivo (non-LLNA)

Results
Group:
test chemical
Clinical observations:
negative skin sensitization
Remarks on result:
other: Group: test group. Clinical observations: negative skin sensitization.

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: "Skin sensitisation"
Estimation method: Taking highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

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

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 Group All Melting Point > 200 C AND Group C Melting Point > 55 C AND Group C Vapour Pressure < 0.0001 Pa by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Group CHal Melting Point > 65 C OR Group CN Melting Point > 180 C OR Group CN Vapour Pressure < 0.001 Pa by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Low (Class I) by Toxic hazard classification by Cramer (original)

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.05

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.66

Applicant's summary and conclusion

Interpretation of results:
not sensitising
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
The substance 5-hydroxyisophthalic acid was found to be non sensitizing to skin of human
Executive summary:

The substance 5-hydroxyisophthalic acid was found to be non sensitizing to skin of human