2,4-Hexadienoic acid, 1,1’-[2-ethyl-2-[[(1-oxo-2,4-hexadien-1-yl)oxy]methyl]-1,3-propanediyl] ester

Acute Toxicity: oral

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

Reference

Reference 1

Reference Type:

study report

Title:

Unnamed

Year:

2019

Report date:

2019

Reference 2

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

Test material information

Constituent 1

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:

other: 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.