Registration Dossier
Registration Dossier
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EC number: 200-493-4 | CAS number: 60-93-5
Skin irritation / corrosion
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- other: unpublished calculation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:
- 2 013
- Report date:
- 2013
- Reference Type:
- other: unpublished calculation
- Title:
- Unnamed
- Year:
- 2 013
- 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 substance name:
- Quinine dihydrochloride
- EC Number:
- 200-493-4
- EC Name:
- Quinine dihydrochloride
- Cas Number:
- 60-93-5
- Molecular formula:
- C20H24N2O2.2ClH
- IUPAC Name:
- 6'-methoxycinchonan-9-ol dihydrochloride
- Test material form:
- not specified
- Details on test material:
- Calculation is based on the structure of quinine dihydrochloride.
Constituent 1
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.
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