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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:
weight of evidence
Reliability:
other: Prediction confidence is measured by the p-value = 0.0352
Rationale for reliability incl. deficiencies:
other: QSAR Toolbox: moderate confidence

Data source

Reference
Reference Type:
other: QSAR
Title:
Unnamed
Year:
2015
Report date:
2015

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR toolbox prediction
GLP compliance:
no
Type of study:
not specified

Test material

Constituent 1
Chemical structure
Reference substance name:
2-hydroxy-1-naphthaldehyde
EC Number:
211-902-0
EC Name:
2-hydroxy-1-naphthaldehyde
Cas Number:
708-06-5
Molecular formula:
C11H8O2
IUPAC Name:
2-hydroxynaphthalene-1-carbaldehyde
Details on test material:
SMILES:Oc1ccc2ccccc2c1C=O

In vivo test system

Test animals

Species:
other: mouse and guinea pig

Results and discussion

Any other information on results incl. tables






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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Schiff base formation AND Schiff base formation >> Schiff base formation with carbonyl compounds AND Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes by Protein binding alerts for skin sensitization by OASIS v1.3

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Schiff Base Formers AND Schiff Base Formers >> Direct Acting Schiff Base Formers AND Schiff Base Formers >> Direct Acting Schiff Base Formers >> Mono-carbonyls by Protein binding by OECD ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O by Chemical elements ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aldehyde AND Aromatic compound AND Carbonyl compound AND Hydroxy compound AND Phenol by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Alcohol OR Alkylarylether OR Carbonic acid derivative OR Carboxylic acid derivative OR Carboxylic acid ester OR Dialkylether OR Ether OR Heterocyclic compound OR No functional group found OR Primary alcohol OR Tertiary alcohol by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Similarity boundary:Target: Oc1ccc2ccccc2c1C=O
Threshold=10%,
Dice(Atom pairs;Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is >= 2.45

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.94

Applicant's summary and conclusion

Interpretation of results:
other: Positive
Executive summary:





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