Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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
Guideline:
other: REACH guidance on QSAR

Test material

1
Chemical structure
Reference substance name:
3-[(4-hydroxy-3-methoxyphenyl)methyl]pentane-2,4-dione
EC Number:
820-605-0
Cas Number:
30881-23-3
Molecular formula:
C13H16O4
IUPAC Name:
3-[(4-hydroxy-3-methoxyphenyl)methyl]pentane-2,4-dione

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.