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Skin sensitisation

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Administrative data

Endpoint:
skin sensitisation: in vitro
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE: QSAR Toolbox 4.5
2. MODEL (incl. version number): TPRF v4.5; Skin sensitisation II (ECETOC)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: NC(CCCNC(N)=N)C(O)=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Human Health Hazards -> Sensitisation -> Skin -> in Vivo -> GPMT -> Skin sensitisation
- Unambiguous algorithm: takes the highest mode value from the 1 nearest neighbours
- Defined domain of applicability: REACH Skin sensitisation database (normalised)
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 1 values, 1 of them (100%) equal to predicted value. Prediction confidence is measured by the p-value: 0,5

5. APPLICABILITY DOMAIN: REACH Skin sensitisation database, please see report attached

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2022
Report date:
2022

Materials and methods

Principles of method if other than guideline:
SAR/QSAR prediction
Calculation based on QSAR Toolbox 4.5. model: TPRF v4.5; Skin sensitisation II (ECETOC)
GLP compliance:
no

Test material

Constituent 1
Reference substance name:
L-arginine
IUPAC Name:
L-arginine
Constituent 2
Chemical structure
Reference substance name:
arginine
EC Number:
200-811-1
Cas Number:
74-79-3
Molecular formula:
C6H14N4O2
IUPAC Name:
arginine

In vitro test system

Details of test system:
other: Data gap filling method: Read-across analysis, Automated workflow for EC3 from LLNA or Skin sensitisation from GPMT assays

Results and discussion

In vitro / in chemico

Results
Group:
test chemical
Run / experiment:
other: Calculation approach
Parameter:
other: read-across prediction for skin sensitisation
Remarks on result:
no indication of skin sensitisation

Applicant's summary and conclusion

Interpretation of results:
GHS criteria not met
Remarks:
QSAR predicts that skin sensitisation is negative forL-Arginine.