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Toxicological information

Acute Toxicity: oral

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Administrative data

Endpoint:
acute toxicity: oral
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
25 July 2019
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 limited documentation / justification
Justification for type of information:
1. SOFTWARE
Leadscope Model Applier

2. MODEL (incl. version number)
Leadscope Model Applier v2.4.1-36

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC=CC=CC(=O)OCC(CC)(COC(=O)C=CC=CC)COC(=O)C=CC=CC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached Study Report

5. APPLICABILITY DOMAIN
See attached Study Report

6. ADEQUACY OF THE RESULT
If the substance falls within the applicability domain of the model, the result is expected to be reliable.

Data source

Referenceopen allclose all

Reference Type:
study report
Title:
Unnamed
Year:
2019
Report date:
2019
Reference Type:
study report
Title:
Unnamed
Year:
2019
Report date:
2019

Materials and methods

Test guideline
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 401 (Acute Oral Toxicity)
Version / remarks:
QSAR Model version: Leadscope Model Applier v2.4.1-36
Deviations:
not applicable
Remarks:
QSAR result
Principles of method if other than guideline:
The following Acute Oral Toxicity models (corresponding to different GHS categories), all integrated into the Leadscope Model Applier, were applied:
a) Acute Rat Oral GHS 1
b) Acute Rat Oral GHS 2
c) Acute Rat Oral GHS 3
d) Acute Rat Oral GHS 4
e) Acute Rat Oral GHS 5

Each model provides a qualitative result (positive or negative). A positive result implies that the query chemical is classified for that given GHS category.
GLP compliance:
no
Remarks:
Not applicable/QSAR result
Test type:
other: QSAR result

Test material

Constituent 1
Chemical structure
Reference substance name:
2,4-Hexadienoic acid, 1,1’-[2-ethyl-2-[[(1-oxo-2,4-hexadien-1-yl)oxy]methyl]-1,3-propanediyl] ester
EC Number:
950-112-7
Cas Number:
347377-00-8
Molecular formula:
C24H32O6
IUPAC Name:
2,4-Hexadienoic acid, 1,1’-[2-ethyl-2-[[(1-oxo-2,4-hexadien-1-yl)oxy]methyl]-1,3-propanediyl] ester
Test material form:
solid
Details on test material:
Physical state: solid

Test animals

Species:
other: Not applicable/QSAR result
Strain:
other: Not applicable/QSAR result
Details on test animals or test system and environmental conditions:
Not applicable / QSAR result

Administration / exposure

Route of administration:
other: Not applicable/QSAR result
Vehicle:
other: Not applicable/QSAR result
Details on oral exposure:
Not applicable / QSAR result
Doses:
Not applicable / QSAR result
No. of animals per sex per dose:
Not applicable / QSAR result
Control animals:
other: Not applicable/QSAR result
Details on study design:
Not applicable / QSAR result
Statistics:
Please refer to the attached prediction report from Leadscope Model Applier v2.4.1-36.

Results and discussion

Preliminary study:
Not applicable / QSAR result
Effect levels
Remarks on result:
other: see 'Any other information on results incl. tables'
Mortality:
Not applicable / QSAR result
Clinical signs:
Not applicable / QSAR result
Body weight:
Not applicable / QSAR result
Gross pathology:
Not applicable / QSAR result
Other findings:
Not applicable / QSAR result

Any other information on results incl. tables

 Model Prediction 
Acute Rat Oral GHS 1 v1.0   Negative (inside applicability domain)
Acute Rat Oral GHS 2 v1.0   Negative (inside applicability domain)
Acute Rat Oral GHS 3 v1.0   Negative (inside applicability domain)
Acute Rat Oral GHS 4 v1.0 Negative (inside applicability domain) 
Acute Rat Oral GHS 5 v1.0 Negative (inside applicability domain) 

Applicant's summary and conclusion

Interpretation of results:
GHS criteria not met
Conclusions:
All five binary computational models integrated into the Leadscope Model Applier v2.4.1-36 provided negative predictions for Acute Oral toxicity. The query substance was within the applicability domain of the Leadscope Model Applier. A negative prediction implies that no structural alerts for acute oral toxicity were matched for the query chemical. This model does not predict a LD50 value.
Executive summary:

A negative prediction with the Leadscope Model Applier implies that the test substance is not classified under the CLP classification criteria, and also not classified under the GHS classification Criteria for Acute Toxicity. The test substance falls inside the model's applicability domain however, the model does not currently have the documentation (QMRF and QPRF reports) that is required for reporting a QSAR prediction under REACH, sufficient to warrant a Klimisch score of 1, so in this case the result is associated with a Klimisch score of 2.