(+)-L-arginine hydrochloride

Skin sensitisation

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: [Cl-].NC(=N)NCCCC([NH3+])C(O)=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Human Health Hazards -> Sensitisation -> Skin -> in Vivo -> GPMT LLNA -> EC3 Skin sensitisation
- Unambiguous algorithm: takes the highest mode value from the 5 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 5 values, 5 of them (100%) equal to predicted value. Prediction confidence is measured by the p-value: 0,0312.

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

Test material information

Constituent 1

Reference substance name:

(+)-L-arginine hydrochloride

EC Number:

214-275-1

EC Name:

(+)-L-arginine hydrochloride

Cas Number:

1119-34-2

Molecular formula:

C6H14N4O2.ClH

IUPAC Name:

(2S)-2-amino-5-carbamimidamidopentanoic acid hydrochloride

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

Conclusions:

QSAR predicts that skin sensitisation is negative for L-Arginine-HCl.