Registration Dossier

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 3.1.0.21 prediction for S M W N read across evaluation 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:
other: Estimated data
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.1
GLP compliance:
not specified
Type of study:
guinea pig maximisation test

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
- Name of test material: 3,5-diiodosalicylic acid
- Molecular formula: C7H4I2O3
- Molecular weight: 389.91
- Substance type: Organic
- Physical state: Solid
- Smiles: C(=O)(O)c1c(O)c(I)cc(I)c1

In vivo test system

Test animals

Species:
guinea pig
Strain:
not specified
Sex:
not specified

Study design: in vivo (non-LLNA)

Induction
Route:
other: no data
Vehicle:
no data
Challenge
Route:
other: unspecified
Vehicle:
no data
Positive control substance(s):
not specified

Results and discussion

In vivo (non-LLNA)

Results
Reading:
1st reading
Group:
test group
Clinical observations:
Weak-Sensitizer
Remarks on result:
other: Reading: 1st reading. Group: test group. Clinical observations: Weak-Sensitizer.

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: "S M W N"
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Phenols (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules (GSH) by Protein binding potency

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Moderately reactive (GSH) OR Moderately reactive (GSH) >> Alkyl 2-alkenoates (MA) OR Moderately reactive (GSH) >> Substituted 1-Alken-3-ones (MA) by Protein binding potency

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis

Domain logical expression index: "e"

Similarity boundary:Target: C(=O)(O)c1c(O)c(I)cc(I)c1
Threshold=20%,
Dice(Atom centered fragments)

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is >= 4.49

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.84

Applicant's summary and conclusion

Interpretation of results:
not sensitising
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
According to the quantitative structure activity relationship model prediction, 3,5-diiodosalicylic acid was predicted as not being sensitizing to guinea pig skin by Guinea pig maximisation test
Executive summary:

According to the quantitative structure activity relationship model prediction, 3,5-diiodosalicylic acid was predicted as not being sensitizing to guinea pig skin by Guinea pig maximisation test