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Toxicological information

Skin sensitisation

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Administrative data

Endpoint:
skin sensitisation: in vivo (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:
Estimation for EC3 for CAS 96-97-9
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:
no
Type of study:
mouse local lymph node assay (LLNA)

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
- Name of test material (as cited in study report): 5-nitrosalicylic acid
- Substance type: Organic
- Physical state: solid

In vivo test system

Test animals

Species:
human
Strain:
not specified
Sex:
male/female

Study design: in vivo (non-LLNA)

Induction
Route:
epicutaneous, open
Vehicle:
no data
Challenge
Route:
other: no data
Vehicle:
no data

Study design: in vivo (LLNA)

Vehicle:
not specified
No. of animals per dose:
6-10

Results and discussion

In vivo (LLNA)

Resultsopen allclose all
Parameter:
SI
Remarks on result:
other: EC3 = Strong sensitization in human
Parameter:
other: disintegrations per minute (DPM)
Remarks on result:
other: Positive

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: EC3
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

((((((("a" and "b" )  and "c" )  and "d" )  and "e" )  and "f" )  and "g" )  and ("h" and "i" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 16 - Oxygen O by Chemical elements

Domain logical expression index: "b"

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

Domain logical expression index: "c"

Similarity boundary:Target: C(=O)(O)c1c(O)ccc(N(=O)=O)c1
Threshold=10%,
Dice(Atom centered fragments)

Domain logical expression index: "d"

Similarity boundary:Target: C(=O)(O)c1c(O)ccc(N(=O)=O)c1
Threshold=20%,
Dice(Atom centered fragments)

Domain logical expression index: "e"

Similarity boundary:Target: C(=O)(O)c1c(O)ccc(N(=O)=O)c1
Threshold=30%,
Dice(Atom centered fragments)

Domain logical expression index: "f"

Similarity boundary:Target: C(=O)(O)c1c(O)ccc(N(=O)=O)c1
Threshold=40%,
Dice(Atom centered fragments)

Domain logical expression index: "g"

Similarity boundary:Target: C(=O)(O)c1c(O)ccc(N(=O)=O)c1
Threshold=50%,
Dice(Atom centered fragments)

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.638

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.7

Applicant's summary and conclusion

Interpretation of results:
sensitising
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
In vivo LLNA study on human for skin sensitisation with 5-nitrosalicylic acid exhibits positive (stronge sensitizer) skin sensitisation results.
Executive summary:

In vivo LLNA study on human for skin sensitisation with 5-nitrosalicylic acid exhibits positive (stronge sensitizer) skin sensitisation results.