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

Long-term toxicity to fish

Administrative data

Endpoint:

long-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: see 'Remark'

Remarks:

The most conservative QSAR estimate on methacrylates is based on acute/chronic ratio due to limited availability of data. As the experimental Log P (7.63) used for modelling is out of applicability domain of the acute toxicity 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

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

Test type:

not specified

Water media type:

freshwater

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

Dose descriptor:

other: Chronic Value SAR (ChV)

Effect conc.:

0 mg/L

Remarks on result:

other: Acute/Chronic ratio 1/10

Details on results:

The most conservative QSAR class methacrylates was selected for the dataset. Due to not available chronic fish data, the estimate was defived from acute fish LC50 (96-h) values using acute/chronic ratio 1/10.

Any other information on results incl. tables

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

Applicant's summary and conclusion

Validity criteria fulfilled:

no

Conclusions:

The estimate for chronic toxicity ChV for fish was 0.000418 mg/L based on acute/chronic ratio 1/10.

Executive summary:

The most conservative ECOSAR QSAR estimate for chronic toxicity ChV of methacrylates on fish was 0.000418 mg/L based on acute/chronic ratio 1/10. Even if log P of the test substance 7.63 is within the applicability domain of the chronic model (< 8), the estimate is derived from acute fish toxicity results, where the log P is out of the descriptor domain. The result is therefore rated as not reliable (Klimisch 3).