tert-butyl 3-oxobutanoate

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

Reference

Endpoint:

toxicity to aquatic algae and cyanobacteria

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

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:

Estimation of 96 hr EC50 value of test chemical by modelling Database - ECOSAR v.1.11. The ECOSAR Class Program is a computerized version of the ECOSAR analysis procedures as currently practiced by the Office of Pollution Prevention and Toxics (OPPT).  It has been developed within the regulatory constraints of the Toxic Substances Control Act (TSCA).  It is a pragmatic approach to SAR. The structure-activity relationships (SARs) presented in this program are used to predict the aquatic toxicity of chemicals based on their similarity of structure to chemicals for which the aquatic toxicity has been previously measured.  Most SAR calculations in the ECOSAR Class Program are based upon the octanol/water partition coefficient (Kow).  Various surfactant SAR calculations are based upon the average length of carbon chains or the number of ethoxylate units.

GLP compliance:

not specified

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

Analytical monitoring:

not required

Vehicle:

not specified

Test organisms (species):

other: green algae

Test type:

static

Water media type:

freshwater

Total exposure duration:

96 h

Remarks on exposure duration:

Estimated data

Key result

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

459 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

Remarks on result:

other: Neutral Organics SAR (Baseline Toxicity)

Validity criteria fulfilled:

not specified

Conclusions:

The estimated EC50 values for aquatic green algae after 96 hours was 459 mg/l on the basis of growth rate.

Executive summary:

The short-term toxicity of the test substance tert-butyl 3-oxobutanoate (CAS no.1694 -31 -1) to green algae is predicted using EPI Suite ECOSAR version 1.10. On the basis of effects observed in a static freshwater system during a 96 hr exposure, the effect concentration (EC50) for the substance is estimated to be 459 mg/L. Based on this value, it can be concluded that the test chemical tert-butyl 3-oxobutanoate can be considered asnon-toxic to green algae at environmentally relevant concentrations and can be considered not-classified as per the CLP classification criteria.

 

Description of key information

Toxicity to aquatic algae and cyanobacteria:

The short-term toxicity of the test substancetert-butyl 3-oxobutanoate(CAS no.1694 -31 -1) to green algae is predicted using EPI Suite ECOSAR version 1.10. On the basis of effects observed in a static freshwater system during a 96 hr exposure, the effect concentration (EC50) for the substance is estimated to be 459 mg/L. Based on this value, it can be concluded that the test chemicaltert-butyl 3-oxobutanoatecan be considered asnon-toxic to green algae at environmentally relevant concentrations and can be considered not-classified as per the CLP classification criteria.

 

Key value for chemical safety assessment

EC50 for freshwater algae:

459 mg/L

Additional information

Toxicity to aquatic algae and cyanobacteria:

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

1.The short-term toxicity of the test substancetert-butyl 3-oxobutanoate(CAS no.1694 -31 -1) to green algae is predicted using EPI Suite ECOSAR version 1.10. On the basis of effects observed in a static freshwater system during a 96 hr exposure, the effect concentration (EC50) for the substance is estimated to be 459 mg/L. Based on this value, it can be concluded that the test chemicaltert-butyl 3-oxobutanoatecan be considered asnon-toxic to green algae at environmentally relevant concentrations and can be considered not-classified as per the CLP classification criteria.

2.Estimated 72 hrs EC50 value of test substance 241 mg/l on Pseudokirchneriella subcapitata was determined by three different models i.e, Battery, Leadscope and SciQSAR used within Danish QSAR database. The average EC50 value was given by the third model i.e, Battery model. Based on inhibition in growth rate of test organism Pseudokirchneriella subcapitata in a static freshwater system, the estimated 72 hrs EC50 value was predicted to be 241mg/l. Thus, on the basis of EC50 value, it can be concluded that the test chemicaltert-butyl 3-oxobutanoate can be considered as non-toxic to green algae at environmentally relevant concentrations and can be considered not-classified as per the CLP classification criteria.

3.Static algae bioassay was performed for the test material on multispecies batch cultures of green algae (chlorococcales, mainly Scenedesmus sp.),The effect on O2-prodcution was observed for 24 h .The effect concentration of test material on green algae after 24 h was observed to be >300 mg/l

 

 4.Growth inhibition assay was performed for test material on green algae according to OECD Guideline 201.No effect o the growth effect was observed during and after 72 h studyThe effect concentration EC50 on green algae after 72 h was observed to be >1000 mg/l.

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.