3-amino-5-nitrosalicylic acid

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation

Remarks:

in vivo

Type of information:

(Q)SAR

Adequacy of study:

other information

Study period:

2017

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2017

Report date:

2017

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

3-amino-2-hydroxy-5-nitrobenzoic acid

EC Number:

212-602-2

Cas Number:

831-51-6

Molecular formula:

C7H6N2O5

IUPAC Name:

3-amino-2-hydroxy-5-nitrobenzoic acid

Test material form:

solid: particulate/powder

Results and discussion

Positive control results:

not applicable

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,"S M W N","A B C"
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 ("e" and "f" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as AN2 AND AN2 >> Michael-type addition to quinoid structures  AND AN2 >> Michael-type addition to quinoid structures  >> Substituted Anilines by Protein binding by OASIS v1.4

Domain logical expression index: "b"

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

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alcohol OR Alkyl chloride OR Alkyl fluoride OR Alkyl halide OR Alkylarylether OR Anion OR Aryl chloride OR Aryl fluoride OR Aryl halide OR Azo compound OR Carbamic acid halide OR Carbonic acid diester OR Carbonyl compound OR Carboxylic acid amide OR Carboxylic acid ester OR Carboxylic acid prim. amide OR Carboxylic acid sec. amide OR Cation OR CO2 derivative (general) OR Diarylether OR Ether OR Halogen derivative OR Heterocyclic compound OR Ketone OR No functional group found OR Primary alcohol OR Primary aliphatic amine OR Secondary alcohol OR Secondary aliphatic amine OR Secondary amine OR Secondary aromatic amine OR Secondary mixed amine (aryl, alkyl) OR Sulfonamide OR Sulfone OR Sulfonic acid OR Sulfonic acid derivative OR Sulfuric acid OR Sulfuric acid derivative OR Sulfuric acid monoester OR Tertiary amine OR Tertiary mixed amine OR Thiocyanate OR Thioether by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "d"

Similarity boundary:Target: Nc1cc(N(=O)=O)cc(C(O)=O)c1O
Threshold=20%,
Dice(Atom pairs;Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.19

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.25

Applicant's summary and conclusion

Interpretation of results:

not sensitising

Remarks:

Migrated information

Conclusions:

Based on the analysis using OECD QSAR Toolbox, the substance is predicted to be not sensitising.

Executive summary:

Based on the analysis using OECD QSAR Toolbox, the substance is predicted to be not sensitising.