3,5-dinitrosalicylic acid

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation, other

Type of information:

migrated information: read-across based on grouping of substances (category approach)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Data source

Reference

Title:

14.02.2017 16:27 [R]: Negative; Estimation for EC3, S W A N, Skin Sensitisation for CAS 609-99-4

Year:

2017

Bibliographic source:

OECD QSAR Toolbox v.3.4

Materials and methods

Test guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

The test group consisted of 20 animals.

GLP compliance:

not specified

Type of study:

other: OECD Toolbox model

Test material

Test material information

Constituent 1

Reference substance name:

3,5-dinitrosalicylic acid

EC Number:

210-204-3

EC Name:

3,5-dinitrosalicylic acid

Cas Number:

609-99-4

Molecular formula:

C7H4N2O7

IUPAC Name:

3,5-dinitrosalicylic acid

Details on test material:

SMILES:Oc1c(N(=O)=O)cc(N(=O)=O)cc1C(O)=O

Results and discussion

In vivo (non-LLNA)

Results

Key result

Reading:

other: QSAR

Remarks on result:

other: not sensitising

Remarks:

based on QSAR

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation","S W A N",EC3
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 ( not "e") )  )  and "f" )  and "g" )  and ("h" and "i" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Phenols by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aromatic compound AND Carbonic acid derivative AND Carboxylic acid AND Carboxylic acid derivative AND Hydroxy compound AND Nitro compound AND Phenol by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as 1,2-diol OR 1,2-diphenol OR Acetal OR Alcohol OR Aldehyde OR Alkyl chloride OR Alkyl fluoride OR Alkyl halide OR Alkylarylether OR Amine OR Anion OR Aryl bromide OR Aryl chloride OR Aryl halide OR Aryl iodide OR Azo compound OR Carbonic acid diester OR Carbonyl compound OR Carboxylic acid amide OR Carboxylic acid ester OR Carboxylic acid prim. amide OR Carboxylic acid salt OR Carboxylic acid sec. amide OR Cation OR CO2 derivative (general) OR Dialkylether OR Diarylether OR Enamine OR Enolether OR Ether OR Halogen derivative OR Heterocyclic compound OR Hydrazine derivative OR Imine OR Isothiocyanate OR Ketone OR Lactone OR Nitrile OR No functional group found OR Phosphonic acid derivative OR Phosphonic acid ester OR Primary alcohol OR Primary aliphatic amine OR Primary amine OR Primary aromatic amine OR Secondary alcohol OR Secondary aliphatic amine OR Secondary amine OR Secondary mixed amine (aryl, alkyl) OR Sulfenic acid derivative OR Sulfonamide OR Sulfone OR Sulfonic acid OR Sulfonic acid derivative OR Sulfonic acid ester OR Sulfuric acid OR Sulfuric acid derivative OR Sulfuric acid monoester OR Tertiary aliphatic amine OR Tertiary amine OR Tertiary mixed amine OR Thiocarbonic acid derivative OR Thiocarboxylic acid derivative OR Thiocarboxylic acid ester OR Thioether by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as No alert found by Protein binding alerts for skin sensitization by OASIS v1.4

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Michael Addition OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group >> alpha,beta-Carbonyl compounds with polarized double bonds  by Protein binding alerts for skin sensitization by OASIS v1.4

Domain logical expression index: "f"

Similarity boundary:Target: Oc1c(N(=O)=O)cc(N(=O)=O)cc1C(O)=O
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "g"

Similarity boundary:Target: Oc1c(N(=O)=O)cc(N(=O)=O)cc1C(O)=O
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.73

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.67

Applicant's summary and conclusion

Interpretation of results:

other: Negative

Conclusions:

Based on the analysis using OECD Toolbox, the substance is not considered as skin sensitizer.