Registration Dossier

Administrative data

Endpoint:
acute toxicity: oral
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
2. MODEL (incl. version number)
Nonlinear ANN QSAR model for acute oral toxicity – toxic class method (rat) 19.12.2010
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
3D Mol file
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see attached 423-QPRF Acute Oral Toxicity_30881-23-3.pdf
5. APPLICABILITY DOMAIN
see attached 423-QPRF Acute Oral Toxicity_30881-23-3.pdf
6. ADEQUACY OF THE RESULT
The prediction reliability in terms of ATE Category is estimated as 86 %.

Data source

Reference
Reference Type:
other: data from QSAR
Title:
Acute oral toxicity (LD50) of 3-vanillyl-2,4-pentanedione. Non-linear QSAR (ANN) assessment.
Year:
2018
Bibliographic source:
Model or submodel name: Nonlinear ANN QSAR model for acute oral toxicity – toxic class method (rat) Model version: 19.12.2010

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: REACH guidance on QSAR

Test material

Reference
Name:
Unnamed

Results and discussion

Effect levels
Key result
Dose descriptor:
LD50
Effect level:
2 280 mg/kg bw
Remarks on result:
other: data from QSAR

Applicant's summary and conclusion

Interpretation of results:
other: No category
Conclusions:
LD50 = 2280 mg/kg.