Reaction products of 2-(chloromethyl)oxirane and glycerol

Short-term toxicity to fish

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to fish

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

25 FEB 2022

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
OECD QSAR toolbox v4.5, Danish QSAR battery model

2. MODEL (incl. version number)
Danish QSAR battery model which integrate predictions from two individual models(Leadscope and SciQSAR) for the same endpoint.
Leadscope Predictive Data Miner, a component of Leadscope Enterprise version 3.1.1‐10.
SciMatics SciQSAR version 2.3.0.0.12.

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C(OCC2CO2)C(COCC3CO3)OCC1CO1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the QMRF attached under 'Attached justification'.

5. APPLICABILITY DOMAIN
Please refer to the QPRF attached under 'Attached justification'.

Principles of method if other than guideline:

- Software tool(s) used including version: OECD QSAR toolbox v4.5, Danish QSAR battery model
- Model(s) used: Danish QSAR battery model which integrate predictions from two individual models(Leadscope and SciQSAR) for the same endpoint
Leadscope Predictive Data Miner, a component of Leadscope Enterprise version 3.1.1‐10.
SciMatics SciQSAR version 2.3.0.0.12.
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'

Specific details on test material used for the study:

C(OCC2CO2)C(COCC3CO3)OCC1CO1

Test organisms (species):

Pimephales promelas

Total exposure duration:

96 h

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

772 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Validity criteria fulfilled:

yes

Remarks:

Scientifically accepted calculation method.

Conclusions:

The LC50(96h) value of test item was calculated to be 772 mg/L using the Danish QSAR battery model which integrate predictions from two individual models for the same endpoint.

Executive summary:

The LC50(96h) value of test item was calculated to be 772 mg/L using the Danish QSAR battery model which integrate predictions from two individual models for the same endpoint. This prediction falls in the applicability domain of the model.

Description of key information

The LC50(96h) value of test item was calculated to be 772 mg/L using the Danish QSAR battery model which integrate predictions from two individual models for the same endpoint. This prediction falls in the applicability domain of the model.

Additional information

Prediction by read-across (the OECD QSAR Toolbox, v.3.3., 2014):
- Main component with chlorine: EC50(96h): 72.4 mg/L;
- Main component without chlorine: LC50(96h): 79.3 mg/L.