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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Currently viewing:

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
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

Constituent 1
Chemical structure
Reference substance name:
5-nitrosalicylic acid
EC Number:
202-548-8
EC Name:
5-nitrosalicylic acid
Cas Number:
96-97-9
Molecular formula:
C7H5NO5
IUPAC Name:
5-nitrosalicylic acid
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.