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Toxicological information

Skin sensitisation

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Administrative data

Endpoint:
skin sensitisation: in vivo (non-LLNA)
Type of information:
migrated information: read-across based on grouping of substances (category approach)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)

Data source

Reference
Reference Type:
other: Predicted data
Title:
R: QSAR Toolbox 2.3.0.1132 prediction for "Skin Sensitisation" read across evaluation for 1955-46-0
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:
On the basis of priciples of QSAR the prediction has been done as suggested by ECHA
GLP compliance:
not specified
Type of study:
patch test
Justification for non-LLNA method:
no details available

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
SMILES:C(=O)(O)c1cc(C(=O)OC)cc(N(=O)=O)c1

In vivo test system

Test animals

Species:
other: Mouse;guinea pig;other

Results and discussion

In vivo (non-LLNA)

Results
Key result
Clinical observations:
Negative
Remarks on result:
other: Clinical observations: Negative.

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 ("d" and "e" ) )

Domain logical expression index: "a"

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

Domain logical expression index: "b"

Similarity boundary:Target: C(=O)(O)c1cc(C(=O)OC)cc(N(=O)=O)c1
Threshold=60%,
Dice(Atom pairs)

Domain logical expression index: "c"

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

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.99

Applicant's summary and conclusion

Interpretation of results:
not sensitising
Remarks:
Migrated information Negative Criteria used for interpretation of results: EU