Ethyl 4,4,4-trifluoroacetoacetate

Short-term toxicity to aquatic invertebrates

Administrative data

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: Prediction report

Title:

R: QSAR Toolbox 2.3.0.1132 prediction for EC50 read across evaluation for 372-31-6

Author:

Sustainability Support Services (Europe) AB

Year:

2012

Bibliographic source:

QSAR Toolbox Version 2.3

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: Estimated data

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Ethyl 4,4,4-trifluoroacetoacetate

EC Number:

206-750-7

EC Name:

Ethyl 4,4,4-trifluoroacetoacetate

Cas Number:

372-31-6

Molecular formula:

C6H7F3O3

IUPAC Name:

ethyl 4,4,4-trifluoro-3-oxobutanoate

Test material form:

other: liquid

Details on test material:

-Substance Name: ethyl 4,4,4-trifluoroacetoacetate
-Molecular formula : C6H7F3O3
-Substance type: Organic
-physical state-liquid

Sampling and analysis

Analytical monitoring:

not specified

Test solutions

Vehicle:

not specified

Test organisms

Test organisms (species):

Daphnia magna

Study design

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Results and discussion

Effect concentrations

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

52.506 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

other: Immobilisation

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

((("a" and "b" ) and "c" ) and ("d" and "e" ) )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Esters (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Reactive unspecified by Acute aquatic toxicity MOA by OASIS

Domain logical expression index: "c"

Similarity boundary:Target: C(F)(F)(F)C(=O)CC(=O)OCC
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.247

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.897

Applicant's summary and conclusion

Conclusions:

The effective concentration (EC50) value of ethyl 4,4,4-trifluoroacetoacetate in aquatic invertebrate (Daphnia Magna) in a 48 hr study based on behavior was estimated to be 52.50552mg/L.

Executive summary:

The effective concentration (EC50) value ofethyl 4,4,4-trifluoroacetoacetatein aquatic invertebrate (Daphnia Magna) in a 48 hr study based on immobilisation was estimated to be 52.50552mg/L. Thus considering the value from CLP Criteria for aquatic classification of the substance , it is concluded thatethyl 4,4,4-trifluoroacetoacetatecould exhibit short term toxicity to aquatic invertebrate (Daphnia Magna) in chronic category 3.