Triethyl O-acetylcitrate

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

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

Remarks:

The scientific validity of the (Q)SAR model has been established in accordance with the OECD Principles for (Q)SAR Model Validation.

Justification for type of information:

Estimation of short-term toxicity to fish using ECOSAR v1.11.

Qualifier:

no guideline available

Principles of method if other than guideline:

ECOSAR v1.11
ECOSAR is a general model for aquatic toxicity of organic substances. In ECOSAR, substances for which the ecotoxicity is estimated are entitled to chemical classes according to their chemical structure. For each class the ecotox values for acute and chronic endpoints are estimated.

GLP compliance:

no

Remarks:

Not applicable to QSAR predictions

Specific details on test material used for the study:

- SMILES: O=C(OC(C(=O)OCC)(CC(=O)OCC)CC(=O)OCC)C
- log Kow: 1.339 (predicted) Only the log Kow-value is used for the prediction.

Analytical monitoring:

not required

Vehicle:

not specified

Details on test solutions:

Details on test solutions are not applicable to QSAR predictions.

Test organisms (species):

other: fish (incl. e.g. Pimephales promelas)

Test type:

other: QSAR predicted data

Water media type:

freshwater

Limit test:

no

Total exposure duration:

96 h

Hardness:

not applicable

Test temperature:

not applicable

pH:

not applicable

Dissolved oxygen:

not applicable

Salinity:

not applicable

Conductivity:

not applicable

Nominal and measured concentrations:

not applicable

Details on test conditions:

not applicable

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

103.473 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mortality (fish)

Remarks on result:

other: QSAR prediction ECOSAR chemical class: Esters

Remarks:

(using the LogKow of 1.339)

Sublethal observations / clinical signs:

The ester class model for 96-hr fish acute toxicity as implemented within ECOSAR v1.11 is a valid model in accordance with the OECD principles. The model relies upon KOWWIN v1.68 for its LogKow estimates. KOWWIN v1.68 has been evaluated previously. The test substance ATEC lies within the structural domain of the KOWWIN model.

In addition, the test substance ATEC belongs to the class of esters and its MW value lies within the boundaries of the training set. Thus the test substance ATEC satisfies the applicability domain requirement to a sufficient extent. Analogues with experimental data extracted from the training set showed reasonable concordance between their estimated and experimental LC50 values.

Furthermore, screening data for the test substance ATEC on algae and Daphnia have been compared to the ECOSAR predictions for these species. The results demonstrated that there is a low order of toxicity towards aquatic species with no indiaction that fish is of specific sensitivity. Therefore, there is strong support that the prediction is reasonable. Adequate documentation has been provided by way of the QPRF, the associated QMRF ‘ECOSAR Neutral Organics Fish 96-h LC50’.

Validity criteria fulfilled:

yes

Remarks:

The results are adequate for the regulatory purpose, as the QSAR model is valid and target substance is within its applicability domain.

Conclusions:

For ATEC, the predicted LC50 value for acute fish toxicity is 103.472 mg/L (Ecosar V1.11, Class Esters).

Executive summary:

The short-term toxicity to fish was estimated using the ECOSAR model v1.11 included in the EPISUITE software of US EPA. In ECOSAR, substances for which the ecotoxicity is estimated are entitled to chemical classes according to their chemical structure. For each class the ecotoxicity values for acute and chronic endpoints are estimated.

ATEC is classified under the class of the esters.

The estimated 96-hr LC50 value for fish is derived from the log Kow.

The prediction is adequate for the Classification and Labelling or risk assessment of the substance as indicated in REACH Regulation (EC) 1907/2006: Annex XI Section 1.3. The predictions do not indicate extreme or acute toxicities relevant for classification and labelling. The assessment indicates that the prediction is suitable for the regulatory conclusion in accordance with the tonnage driven information requirements.

Key value for chemical safety assessment

Fresh water fish

Fresh water fish

Dose descriptor:

LC50

Effect concentration:

103.472 mg/L

Additional information

Data derived by ECOSAR for ATEC: 103.472 mg/L for freshwater