Registration Dossier

Diss Factsheets

Ecotoxicological information

Short-term toxicity to aquatic invertebrates

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
short-term toxicity to aquatic invertebrates
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 QMRF and QPRF in the section "Attached justification"
Qualifier:
according to guideline
Guideline:
other:
Version / remarks:
REACH guidance on QSAR R.6
Principles of method if other than guideline:
Calculation of acute toxicity in dapnia. Software used: ECOSAR 1.11 (EPISUITE) for chemical class "Esters".
GLP compliance:
not specified
Remarks:
Not applicable for QSAR estimation
Specific details on test material used for the study:
SMILES: O=C(OCC(CCCC)CC)C=CC(=O)O
Analytical monitoring:
not required
Test organisms (species):
Daphnia sp.
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
22.792 mg/L
Nominal / measured:
nominal
Conc. based on:
test mat.
Remarks on result:
other: The substance is within the applicability domain of the model. ECOSAR class "Esters".

ECOSAR Program (v1.11) Results:

===============================

SMILES : O=C(OCC(CCCC)CC)C=CC(=O)O

CHEM  : 2-Butenedioic acid (Z)-, mono(2-ethylhexyl) ester

MOL FOR: C12 H20 O4

MOL WT : 228.29

 

ECOSAR v1.11 Class-specific Estimations

--------------------------------------

--> Acid moeity found: Predicted values multiplied by 10

  

Esters-acid

Predicted

ECOSAR Class

Organism

Duration

End Pt

mg/L(ppm)

 

Esters-acid

Daphnid

48-hr

LC50

22.792 *

 

Note: * = asterisk designates: Chemical may not be soluble enough to measure this predicted effect. If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES) are reported.

 

Validity criteria fulfilled:
yes
Conclusions:
Using ECOSAR v1.11 the short-term toxicity value for daphnia was calculated to be 22.792 mg/L. The substance is within the applicability domain of the model.
Executive summary:

The short-term toxicity in daphnia was calculated using ECOSAR v 1.11 as part of EPISuite v4.11 from US Environmental Protection Agency.

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 descriped 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.

Description of key information

Using ECOSAR v1.11 the short-term toxicity LC50 value for daphnia was calculated to be 22.792 mg/L. The substance is within the applicability domain of the model.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates
Effect concentration:
22.792 mg/L

Additional information

The short-term toxicity to aquatic invertebrates of the test substance was calculated using ECOSAR v.1.11 as part of EPISuite v4.11 from US Environmental Protection Agency. Using ECOSAR v1.11 the short-term toxicity LC50 value for daphnia was calculated to be 22.792 mg/L (EPI Suite, 2014).

A dissiminated dossier for the characteristically similar substance, butyl hydrogen maleate (CAS 925-21-3) is available on the ECHA homepage. Based on the QSAR Toolbox (version 4.2) similarity options, both substances share a high degree of similarity with a similarity value of 78.57%. For butyl hydrogen maleate a 48-h EC50 of 91 mg/L in Daphnia magna was determined in a study according to OECD guideline 202 and the substance is not classified with regard to short-term environmental toxicity according to Regulation (EC) No 1272/2008. This result supports the QSAR result for the test substance, 2-ethylhexyl hydrogen maleate, based on which no environmental hazard is expected. Further, it indicates that the QSAR result can be considered as a worst case approach.