Registration Dossier

Administrative data

Endpoint:
skin irritation / corrosion
Remarks:
other: estimated by calculation
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Result is predicted from a model. Thus, it provides an approximation compared to experimental measure.

Data source

Referenceopen allclose all

Reference Type:
other: unpublished calculation
Title:
Unnamed
Year:
2013
Report Date:
2013
Reference Type:
other: unpublished calculation
Title:
Unnamed
Year:
2013
Report Date:
2013

Materials and methods

Principles of method if other than guideline:
Ingrid Gerner, Kerstin Schlegel, John D. Walker, and Etje Hulzebosc, Use of Physicochemical Property Limits to Develop Rules for Identifying Chemical Substances with no Skin Irritation or Corrosion Potential, QSAR Comb. Sci. 2004, 23, pp.726-733
Calculation is based on the BfR model.
GLP compliance:
not specified

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
not specified
Details on test material:
Calculation is based on the structure of quinine dihydrochloride.

Test system

Details on study design:
Result is predicted from a model.

Results and discussion

Any other information on results incl. tables

Results of the prediction via Toxpredict:

Melting Point[℃] > 200 No
LogP<-3.1 No
Lipid Solubility[g/kg] < 0.01 No
Group C (C,H,O) No
Group CN (C,H,O,N) No
Group CNHal (C,H,O,N,F,Cl,Br or I )Yes
LogP>3.8 No
Water Solubility<0.1 No
Molecular Weight > 370.0Yes Class Not Corrosive to skin

Applicant's summary and conclusion

Interpretation of results:
other: Not corrosive to skin
Remarks:
Criteria used for interpretation of results: other: Prediction via calculation
Conclusions:
According to this calculation, quinine dihydrochloride is not corrosive to skin.
Executive summary:

The skin irritating/corrosive properties of quinine dihydrochloride were calculated via ToxPredict and QSAR Toolbox. Both calculations showed that quinine dihydrochloride is not corrosive to skin since no structural alerts were observed. But it could not be excluded that quinine dihydrochloride might be irritating to skin based on the results on bioavailability.