Registration Dossier
Registration Dossier
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EC number: 201-072-8 | CAS number: 77-95-2
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
Reference
- Reference Type:
- other: unpublished calculation
- Title:
- Unnamed
- Year:
- 2 013
- Report date:
- 2013
Materials and methods
- Principles of method if other than guideline:
- The risk of skin irritation/corrosion in terms of R phrases is estimated from chemical structure in a two-step-procedure:
1. Bioavailabilty (Some physicochemical properties (Kow, lipid solubility, Tm, molar weight) will be calculated.)
2. Structural alerts (Particular substructures trigger substructure alert for R phrases)
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 - GLP compliance:
- not specified
Test material
- Reference substance name:
- 1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
- EC Number:
- 201-072-8
- EC Name:
- 1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
- Cas Number:
- 77-95-2
- Molecular formula:
- C7H12O6
- IUPAC Name:
- (1S, 3R, 4S, 5R)- 1,3,4,5-Tetrahydroxy-cyclohexanecarboxylic acid
- Test material form:
- not specified
- Details on test material:
- Calculation is based on the structure and / or properties of quinic acid.
Constituent 1
Results and discussion
In vitro
Results
- Remarks on result:
- not measured/tested
Any other information on results incl. tables
| # | Result | Unit / range | Property description |
| 1.1 | 0 | Frequency | Structural alerts for skin irritation (R38) |
| 1.2 | 0 | Frequency | Structural alerts for skin corrosion (R34 or R35) |
| 1.3 | 0 | 1=bioavailable, 0=save-1 = not appropriate | General bioavail. for skin irritation/corrosion potential (R38) |
| 1.4 | 0 | 1=bioavailable, 0=save-1 = not appropriate | General bioavail. for skin irritation/corrosion potential (R34 or R35) |
| 1.5 | 0 | 1=bioavailable, 0=save-1 = not appropriate | C – bioavail. for skin irritation/corrosion potential (R38) |
| 1.6 | 0 | 1=bioavailable, 0=save-1 = not appropriate | C – bioavail. for skin irritation/corrosion potential (R34 or R35) |
| 1.7 | -1 | 1=bioavailable, 0=save-1 = not appropriate | CN – bioavail. for skin irritation/corrosion potential (R38) |
| 1.8 | -1 | 1=bioavailable, 0=save-1 = not appropriate | CN – bioavail. for skin irritation/corrosion potential (R34 or R35) |
| 1.9 | -1 | 1=bioavailable, 0=save-1 = not appropriate | CNHal – bioavail. for skin irritation/corrosion potential (R38) |
| 1.10 | -1 | 1=bioavailable, 0=save-1 = not appropriate | CNHal – bioavail. for skin irritation/corrosion potential (R34 or R35) |
| 1.11 | -1 | 1=bioavailable, 0=save-1 = not appropriate | CNS – bioavail. for skin irritation/corrosion potential (R38) |
| 1.12 | -1 | 1=bioavailable, 0=save-1 = not appropriate | CNS – bioavail. for skin irritation/corrosion potential (R34 or R35) |
| 1.13 | -1 | 1=bioavailable, 0=save-1 = not appropriate | CHal – bioavail. for skin irritation/corrosion potential (R38) |
| 1.14 | -1 | 1=bioavailable, 0=save-1 = not appropriate | CHal – bioavail. for skin irritation/corrosion potential (R34 or R35) |
The default output is either -1, 0, or 1:
-1: Exclusion rule found: Compound is not bioavailable → save
0: No exclusion rule (bioavailable), but no alert → likely save
1: Alert found, and no exclusion rule matched (bioavailable) → not save
Applicant's summary and conclusion
- Interpretation of results:
- not irritating
- Remarks:
- Migrated information Criteria used for interpretation of results: other: Prediction via calculation
- Conclusions:
- According to this calculation, quinic acid is not irritating to skin.
- Executive summary:
The skin irritating/corrosive properties of quinic acid have been calculated by ChempProp. The calculation shows that quinic acid is not irritating or corrosion to skin since no structural alerts are available.
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