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EC number: 229-646-3 | CAS number: 6639-62-9
Endpoint summary
Administrative data
Description of key information
Skin sensitisation
Experimental skin sensitisation data are not available for the substance.
As a result of an overall assessment of the QSAR predictions (detailed in Table below) the substance can not be classified for skin sensitisation.
Predicted data are inconclusive for the classification of the substance as skin sensitizer since all the results obtained by qualitative models are not reliable; moreover, not all models has identified one structural alert (e.g. protein binding profilers OECD).
Table. Results of QSAR predictions performed by different models.
Name of the software |
Model/module |
Model type |
Result |
QSAR Toolbox |
Proteing binding profilers OASIS v1.4 |
Structural alerts |
Acylation |
Proteing binding profilers OECD |
Structural alerts |
No alert found |
|
Proteing binding potency |
Structural alerts |
Not possible to classify according to these rules (GSH) |
|
Protein binding alerts for skin sensitization by OASIS v.1.4 |
Structural alerts |
Acylation |
|
Protein binding alerts for skin sensitization according to GHS |
Structural alerts |
Skin sensitization Category 1B |
|
ToxTree |
Skin sensitisation reactivity domains |
Structural alerts |
Alert for Acyl Transfer agent identified |
VEGA |
Skin sensitisation CAESAR |
Qualitative
Skin sensitisation model in VEGA: aggregated data from Gebericket al.(2005) (extreme, strong and weak sensitisers coded as positive, NC as negative) |
Prediction non reliable, the predicted compound is outside the Applicability Domain of the model. |
Danish (Q)SAR database |
Skin sensitisation (CASE Ultra, Leadscope and SciQSAR) |
Qualitative
Several factors were considered in the activity classification including: the type of assay used, i.e. human or guinea pig maximization test; use of adjuvant; dose used for challenge; and the sensitisation rate. Weak, moderate, strong and extreme sensitizers were included in the model training set as positive and non-sensitizers were included as negative |
Prediction non reliable, the predicted compound is outside the Applicability Domain of all models. Battery INC_OUT CASE Ultra INC_OUT Leadscope NEG_OUT SciQSAR POS_OUT |
Key value for chemical safety assessment
Justification for classification or non-classification
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