Registration Dossier

Toxicological information

Skin irritation / corrosion

Currently viewing:

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other: unpublished calculation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:
2013
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
Name:
Unnamed
Type:
Constituent
Test material form:
not specified
Details on test material:
Calculation is based on the structure and / or properties of quinic acid.

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.