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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:
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:
Please refer to the QMRF and QPRF files provided under the section attached justification.

Data source

Referenceopen allclose all

Reference Type:
other company data
Title:
Unnamed
Year:
2020
Report Date:
2020
Reference Type:
publication
Title:
Toxicity Estimation Software Tool
Author:
T. Martin
Year:
2016
Bibliographic source:
https://www.epa.gov/chemical-research/toxicity-estimation-software-tool-test

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: Guidance on information requirements and chemical safety assessment, Chapter R.6: QSARs and grouping of chemicals
Version / remarks:
Version 1.0 (May 2008)
Deviations:
no
Principles of method if other than guideline:
Estimation of acute oral toxicity using T.E.S.T
GLP compliance:
no
Test type:
other: calculation
Limit test:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Specific details on test material used for the study:
SMILES : OCCOCC=C

Test animals

Species:
rat
Sex:
male/female

Administration / exposure

Route of administration:
oral: gavage
Vehicle:
unchanged (no vehicle)

Results and discussion

Effect levels
Key result
Sex:
male/female
Dose descriptor:
LD50
Effect level:
2 208.74 mg/kg bw
Based on:
test mat.
Remarks on result:
other: QSAR predicted value: The substance is within the applicability domain of the model.

Applicant's summary and conclusion

Conclusions:
Using T.E.S.T. v4.2.1 the acute oral LD50 of the test item was estimated to be 2208.74 mg/kg bw in rats. The substance is within the applicability domain of the model.
Executive summary:

The LD50 for acute oral toxicity was estimated using Toxicity Estimation Software Tool (T.E.S.T.) v4.2.1 from US Environmental Protection Agency. Using T.E.S.T. v4.2.1 the acute oral LD50 of the test item was estimated to be 2208.74 mg/kg bw. The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.