11-[3-(dimethylamino)propyl]-6,11-dihydrodibenz[b,e]oxepin-11-ol

Endpoint summary

Description of key information

Experimantal skin sensitisation data are not available for 11-[3-(dimethylamino)propyl]-6,11-dihydrodibenz[b,e]oxepin-11-ol.

As a results of the profiling of the substance performed with QSAR Toolbox the structural alerts “Protein binding alerts for skin sensitization according to GHS” is identified; therefore, a more detailed assessment was performed, as detailed in Table below.

 

Table. Assessment of skin sensitisation potential of the substance with different software.

 

Name of the software	Model/module	Model type	Result
QSAR Toolbox	Proteing binding profilers OASIS v1.4	Structural alerts	SN2
	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	SN2
	Protein binding alerts for skin sensitization according to GHS	Structural alerts	Skin sensitization Category 1B
ToxTree	Skin sensitisation reactivity domains	Structural alerts	Alert for Schiff base formation and alert for SN2.
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	Allergic Contact Dermatitis in Guinea Pig and Human Exp         NA   Battery  INC_OUT   CASE UltraPOS_OUT   LeadscopeINC_OUT   SciQSARINC_OUT

 

As a result of an overall assessment of the QSAR predictions (detailed in Table above) the substance can not be classified for skin sensitisation.

Predicted data are inconclusive for the classification of the substance as skin sensitizer since results obtained by qualitative models are all outside of the domain of applicability; moreover, not all models identify one structural alert (e.g. protein binding profilers OECD).