2-Butenedioic acid, 2-methyl-, 1,4-bis(2-ethylhexyl) ester, (2Z)-

Short-term toxicity to fish

Administrative data

Endpoint:

short-term toxicity to fish

Type of information:

(Q)SAR

Adequacy of study:

disregarded due to major methodological deficiencies

Study period:

2016

Reliability:

3 (not reliable)

Rationale for reliability incl. deficiencies:

other: As the experimental Log P (7.63) used for modelling is out of applicability domain of the model (maximum 5.0), the result is rated as not reliable.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

reference to same study

Cross-reference 2

Reason / purpose for cross-reference:

reference to other study

Data source

Reference

Reference Type:

other: QSAR modelling

Title:

Unnamed

Year:

2012

Report date:

2016

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: ECHA Guidance R.6 on QSARs and grouping of substances, May 2008.

Principles of method if other than guideline:

The QSARs in ECOSAR for both neutral organics (baseline toxicity) and classes with excess toxicity are based on linear mathematical relationships between the predicted log Kow values and the corresponding log of the measured toxicity values (mmol/L) for a suite of training set chemicals within each class of interest.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

1,4-bis(2-ethylhexyl) (2Z)-2-methylbut-2-enedioate

EC Number:

807-715-4

Cas Number:

1354569-12-2

Molecular formula:

C21 H38 O4

IUPAC Name:

1,4-bis(2-ethylhexyl) (2Z)-2-methylbut-2-enedioate

Constituent 2

Reference substance name:

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

IUPAC Name:

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

Test material form:

other: in silico

Details on test material:

Experimentally determined WS, log P and BP were used for the assessment as "most realistic".

Test organisms

Test organisms (species):

other: freshwater fish species

Details on test organisms:

Frequently included species: bluegill sunfish (Lepomis macrochirus), common carp (Cyprinus carpio), fathead minnow (Pimephales promelas), guppy (Poecilia reticulate), rainbow trout (Oncorhynchus mykiss), red killifish (Oryzias latipes), or zebrafish (Brachydanio rerio).

Study design

Water media type:

freshwater

Total exposure duration:

96 h

Test conditions

Hardness:

< 150 mg/L CaCO3

pH:

6...8

Nominal and measured concentrations:

Measured test concentrations maintained at > 80 % of nominal concentrations.

Details on test conditions:

Results adjusted to/measured at 100 % active ingredient.

Results and discussion

Effect concentrations

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

0.007 mg/L

Nominal / measured:

estimated

Conc. based on:

act. ingr.

Basis for effect:

mortality (fish)

Details on results:

The most conservative QSAR class methacrylates was selected for the dataset.

Any other information on results incl. tables

Sublethal observations / clinical signs:

Please see the ECOSAR modelling printout attached in Section 13 - a separate attachment for experimental WS, log P and BP.

Applicant's summary and conclusion

Validity criteria fulfilled:

no

Conclusions:

The estimated acute aquatic toxicity LC50 (96 h) on fish was 0.007 mg/L based on mortality.

Executive summary:

The ECOSAR QSAR estimate for acute aquatic toxicity LC50 (96 h) on fish was 0.007 mg/L based on mortality.

As the experimental Log P (7.63) used for modelling is out of applicability domain of the model (maximum 5.0 for fish acute toxicity), the result is rated as not reliable (Klimisch 3).