Registration Dossier

Administrative data

Endpoint:
skin sensitisation
Remarks:
other: Prediction from OECD QSAR Toolbox
Type of information:
migrated information: read-across based on grouping of substances (category approach)
Adequacy of study:
supporting study
Reliability:
other: Prediction confidence is measured by the p-value = 0.0312 (moderate confidence)
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:
according to
Guideline:
other: OECD 2009, GUIDANCE DOCUMENT FOR USING THE OECD (Q)SAR APPLICATION TOOLBOX TO DEVELOP CHEMICAL CATEGORIES ACCORDING TO THE OECD GUIDANCE ON GROUPING OF CHEMICALS
Principles of method if other than guideline:
Analysis using OECD QSAR Toolbox


GLP compliance:
no
Type of study:
not specified

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
SMILES:CC1CC(=O)N(c2ccc(C)cc2)N=1

In vivo test system

Test animals

Species:
other: mouse, guinea pig
Strain:
not specified

Results and discussion

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: EC3,"Skin Sensitisation"
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

(("a" and "b" )  and ("c" and "d" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Direct Acylation Involving a Leaving group AND Acylation >> Direct Acylation Involving a Leaving group >> Acetates by Protein binding by OECD

Domain logical expression index: "b"

Similarity boundary:Target: CC1CC(=O)N(c2ccc(C)cc2)N=1
Threshold=20%,
Tanimoto (Jaccard)(Atom pairs;Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "c"

Parametric boundary:The target chemical should have a value of log Kow which is >= 2.1

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.54

Applicant's summary and conclusion

Interpretation of results:
sensitising
Remarks:
Migrated information
Conclusions:
Base on the analysis using OECD QSAR Toolbox, the target substance is considered to be sensitising.

Findings meet criteria for classification according to Regulation (EC) No 1272/2008: Skin sensitization Cat 1
Executive summary: