tert-butyl 3-oxobutanoate

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Data is from computational model developed by USEPA

Justification for type of information:

Data is from computational model developed by USEPA

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

ECOSAR estimates log Kow values using the US EPA's KOWWIN Program for aquatic toxicity.Toxicity of a chemical was measured on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program based upon the octanol /water partition coefficient (Kow). Data from ECOSAR class,neutral organics was used.The estimation methods in EPI Suite™ have been developed by government, academic, and private sector researchers over many years and represent some of the best techniques currently available. The intended application domain of EPI Suite is organic chemicals, and inorganic as well as organometallic chemicals generally can be considered outside the domain.

GLP compliance:

no

Specific details on test material used for the study:

- Name of test material (IUPAC name): tert-butyl 3-oxobutanoate- Common name: tert-Butyl acetoacetate- Molecular formula: C8H14O3- Molecular weight:158.196 g/mol- Smiles notation: O(C(C)(C)C)C(CC(C)=O)=O- InChl: 1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3- Substance type: Organic

Test organisms (species):

Daphnia magna

Test type:

not specified

Water media type:

not specified

Total exposure duration:

48 h

Duration:

48 h

Dose descriptor:

LC50

Effect conc.:

2 042 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

not specified

Remarks on result:

other: Neutral Organics

Validity criteria fulfilled:

not specified

Conclusions:

On the basis of EPI suite, ECOSAR version 1.1, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 2042mg/l for tert-butyl 3-oxobutanoate (1694-31-1) in 48 hrs. Based on this value it can be concluded that the substance is considered to be not toxic to aquatic environment and can not be classified in aquatic category as per the criteria mentioned in CLP regulation.

Executive summary:

Based on the prediction done by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted.

On the basis of EPI suite, ECOSAR version 1.1, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 2042mg/l for tert-butyl 3-oxobutanoate (1694-31-1) in 48 hrs. Based on this value it can be concluded that the substance is considered to be not toxic to aquatic environment and can not be classified in aquatic  category as per the criteria mentioned in CLP regulation.

Description of key information

Short - term toxicity to aquatic invertebrate:

Based on the prediction done by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted.

On the basis of EPI suite, ECOSAR version 1.1, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 2042mg/l for tert-butyl 3-oxobutanoate (1694-31-1) in 48 hrs. Based on this value it can be concluded that the substance is considered to be not toxic to aquatic environment and can not be classified in aquatic  category as per the criteria mentioned in CLP regulation.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

2 042 mg/L

Additional information

Short - term toxicity to aquatic invertebrate:

Data available for the predicted study of test matterial and structurally similar read across chemicals has been reviewed to determine the short term toxicity of fish of the test chemical tert-butyl 3-oxobutanoate. The studies are as mentioned below:

1.Based on the prediction done by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted.

On the basis of EPI suite, ECOSAR version 1.1, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 2042mg/l for tert-butyl 3-oxobutanoate (1694-31-1) in 48 hrs. Based on this value it can be concluded that the substance is considered to be not toxic to aquatic environment and can not be classified in aquatic  category as per the criteria mentioned in CLP regulation.

2.Based on the average value of both models ( Leadscope Enterprise model and SciMatics SciQSAR model), the result were predicted in Battery model.Based on the QSAR prediction done using the Danish (Q)SAR Database, the 48 hours EC50 was estimated to be 454.8 mg/l on Daphnia Magna for substance  tert-butyl 3-oxobutanoate with immobilization effects. Thus based on this value it can be concluded that the substance can not  be classified as per the criteria of CLP regulation.

3.Short term toxicity study was performed for the test chemical to evaluate its toxicity against Daphnia magna for 24 h .24–h–old animals used; medium was chlorine free tap water, saturated with oxygenThe effect concentration EC50 for the test chemical after 24 h on daphnia magna was observed to be 100 mg/l

4.Short term toxicity for test material was evaluated on aquatic invertebrate daphnia magna .The test substance exposure concentration was based on the arithmetic average (for replicates A and B) of the geometric means of the test substance analytical results at exposure start (time 0) and the test substance analytical results at exposure end (48-hours).

 The daphnids in the dilution water controls and test substance exposure solutions exhibited normal behavior and appearance throughout the test and no mortality was observed during the study.

Based on these value it can be concluded that the substance is considered to be not toxic to aquatic environment and can not be classified in aquatic  category as per the criteria mentioned in CLP regulation.