Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
OECD QSAR Toolbox

2. MODEL (incl. version number)
QSAR Toolbox V4.3
Protein binding alerts for skin sensitization by OASIS v1.6

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES O=C(CC#N)NCC1CC2CC(CNC(=O)CC#N)C1C2

For further information on applicability domains, revelvance of it and group members, please see the attached OECD QSAR Toolbox exported Rpediction and Cateogry reports.

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2020
Report date:
2020

Materials and methods

Test guideline
Qualifier:
no guideline available
Principles of method if other than guideline:
- Software tool(s) used including version:
OECD QSAR Toolbox V4
- Model description: see field 'Justification for non-standard information' and Attached Prediction and Cateogry Approach Reports.
GLP compliance:
not specified

Test material

Constituent 1
Reference substance name:
N,N'-[bicyclo[2.2.1]heptane-2,6-diylbis(methylene)]bis(2-cyanoacetamide)
Molecular formula:
C15H20N4O2
IUPAC Name:
N,N'-[bicyclo[2.2.1]heptane-2,6-diylbis(methylene)]bis(2-cyanoacetamide)
impurity 1
Chemical structure
Reference substance name:
Ethyl cyanoacetate
EC Number:
203-309-0
EC Name:
Ethyl cyanoacetate
Cas Number:
105-56-6
Molecular formula:
C5H7NO2
IUPAC Name:
ethyl cyanoacetate
Test material form:
solid

Results and discussion

Effect levels
Key result
Sex:
male/female
Dose descriptor:
LD50
Effect level:
2 030 mg/kg bw
Remarks on result:
other: Predicted using OECD QSAR Toolbox.

Applicant's summary and conclusion

Interpretation of results:
Category 5 based on GHS criteria
Conclusions:
The LD50 in the rat was predicted as 2.03E+03 mg/kg using OECD QSAR Toolbox. Due to the nature of this prediction and it's proximity to the Category 4 cut off value of 2000 mg/kg bw, an Acute Oral Toxicity Category 4 classification has been adopted.