5-nitrosalicylic acid

Skin sensitisation

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

Test material information

Constituent 1

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)

Results

Results 1

Parameter:

SI

Remarks on result:

other: EC3 = Strong sensitization in human

Results 2

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.