Registration Dossier

Toxicological information

Skin sensitisation

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Administrative data

Endpoint:
skin sensitisation
Remarks:
in vivo
Type of information:
migrated information: read-across based on grouping of substances (category approach)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)

Data source

Reference
Reference Type:
other: QSAR prediction
Title:
R: QSAR Toolbox 2.3.0.1132 prediction for "Skin Sensitisation" read across evaluation for 96-96-8
Author:
Sustainability Support Services (Europe) AB
Year:
2012
Bibliographic source:
QSAr team, Sustainability Support Services (Europe) AB, Lund Sweden

Materials and methods

Test guideline
Guideline:
other:
Principles of method if other than guideline:
Predicted approch
GLP compliance:
not specified
Type of study:
not specified

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
SMILES:c1(N)c(N(=O)=O)cc(OC)cc1

In vivo test system

Test animals

Species:
other: human;guinea pig

Study design: in vivo (LLNA)

Vehicle:
not specified

Results and discussion

Positive control results:
Negative

Any other information on results incl. tables






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

(("a" and ("b" and ( not "c") ) ) and ("d" and "e" ) )

Domain logical expression index: "a"

Similarity boundary:Target: c1(N)c(N(=O)=O)cc(OC)cc1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Anilines AND Arene AND Ether AND Methyl AND Nitro by Organic functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acetal OR Acetoxy OR Acid anhydride OR Acrylamide OR Acrylate OR Acrylate(subsituted) OR Acyl halide OR Acylal OR Alcohol OR Aldehyde OR Aldoxime OR Aliphatic Amine, primary OR Aliphatic Amine, secondary OR Aliphatic Amine, tertiary OR Alkane branched with quaternary carbon OR Alkane, branched with tertiary carbon OR Alkene OR AlkoxySilanes OR Alkyl halide OR Alkyne OR Allyl OR Amidine OR Ammmonium quaternary (salt) OR Anilines(meta) OR Anilines(ortho) OR Anilines(para) OR Aryl halide OR Azanide anion (salt) OR Azo OR Benzodioxoles OR Benzyl OR Bicycloaliphatic OR Carbamate OR Carbanion (salt) OR Carboxamide OR Carboxylic acid OR Carboxylic acid ester OR Conjugated hydrocarbon OR Cycloalkane OR Cycloalkene OR Dianilines OR Dinitro anilines OR Enol OR Epoxide OR Ether (cyclic) OR Formylamino OR Furans OR Fused polycyclic aromatic OR Hemiacetal OR Heterocyclic fragment OR Hydantoins OR Hydrazide OR Hydrazine OR Hydrazone OR Hydroxamic acid OR Imidazoles OR Imide OR Imine OR Isocyanate OR Isothiocyanate OR Ketone OR Ketoxime OR Lactam OR Lactone OR Methacrylate OR Methacrylates(substituted) OR Methylene OR N-Hydroxylamine OR Nitrile OR Nitroso OR Peroxide OR Peroxycarboxylic acid OR Peroxycarboxylic acid ester OR Phenol OR Pyridine(substituted) OR Quinones/Hydroquinones OR Spiro rings OR Sulfenyl amide OR Sulfide OR Sulfonamide OR Sulfonate ester OR Sulfonic acid OR Thioacrylate(substituted) OR Thiocarboxylic acid ester OR Thiocyanate OR Thiol OR Urea(subsituted) OR Vinyl/allyl aldehydes by Organic functional groups

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.99

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.44

Applicant's summary and conclusion

Interpretation of results:
not sensitising
Remarks:
Migrated information
Executive summary: