Isopentyl propionate

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:

accepted calculation method

Justification for type of information:

Data is from danish QSAR.

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

Structures and SMILES of chemical were used for QSAR prediction. QSAR identifier Battery model which is an average of leadscope and SciQSAR. Danish QSAR.
Leadscope Enterprise model (Leadscope Enterprise version 3.1.1-10. ) and SciMatics SciQSAR model (SciMatics SciQSAR version 2.3.0.0.12.) were used for acute toxicity . Leadscope model is a continuous (Q) SAR model based on structural features and numeric molecular descriptors having 146 descriptors and SciMatics SciQSAR model is a continuous (Q) SAR model based on calculated 17 molecular descriptors.

The applicability domain of the both models depends on First, the logP value of the query compound should fall within the logP interval of the model’s training set [-4.47;7]. Secondly, only predictions that fall within the response variable EC50 interval (μM) [0.00006; 810936.20] of the model’s training set are considered reliable and therefore accepted.

Limit of applicability of structures are applied to the organic substances with an unambiguous structure, i.e. so called discrete organics defined as: organic compounds with a defined two dimensional (2D) structure containing at least two carbon atoms, only certain atoms (H, Li, B, C, N, O, F, Na, Mg, Si, P, S, Cl, K, Ca, Br, and I), and not mixtures with two or more ‘big components’ when analyzed for ionic bonds. Structures with less than two carbon atoms or containing atoms not in the list above (e.g. heavy metals) are rendered out as not acceptable for further QSAR processing.

GLP compliance:

not specified

Specific details on test material used for the study:

Name of test material (as cited in study report): Isoamyl propionate
Molecular formula (if other than submission substance): C8H16O2
Molecular weight (if other than submission substance): 144.212
Smiles notation (if other than submission substance): C(OCCC(C)C)(CC)=O
InChl (if other than submission substance):
1S/C8H16O2/c148(9)10657(2)3/h7H,46H2,13H3
Substance type: Organic
Physical state: Liquid

Analytical monitoring:

not specified

Details on sampling:

No data available

Vehicle:

not specified

Details on test solutions:

No data available

Test organisms (species):

Daphnia magna

Details on test organisms:

No data available

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Remarks on exposure duration:

No data available

Post exposure observation period:

No data available

Hardness:

No data available

Test temperature:

No data available

pH:

No data available

Dissolved oxygen:

No data available

Salinity:

No data available

Conductivity:

No data available

Nominal and measured concentrations:

No data available

Details on test conditions:

No data available

Reference substance (positive control):

not specified

Key result

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

108.35 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mobility

Remarks on result:

other: Non toxic

Details on results:

No data available

Results with reference substance (positive control):

No data available

Reported statistics and error estimates:

No data available

Validity criteria fulfilled:

not specified

Conclusions:

Based on the QSAR prediction done using the Danish (Q)SAR Database, the 48 hours EC50 was estimated to be 108.35 mg/l on Daphnia Magna for substance Isoamyl propionate with immobilization effects. Thus based on this value it can be concluded that the substance cannot be classified as toxic as per the criteria of CLP regulation.

Executive summary:

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 108.35 mg/l on Daphnia Magna for substance  Isoamyl propionate with immobilization effects. Thus based on this value it can be concluded that the substance cannot be classified as toxic as per the criteria of CLP regulation.

Description of key information

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 108.35 mg/l on Daphnia Magna for substance  Isoamyl propionate with immobilization effects. Thus based on this value it can be concluded that the substance cannot be classified as toxic as per the criteria of CLP regulation.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

108.35 mg/L

Additional information

Based on the various experimental data and prediction data for the target chemical, study have been reviewed to determine the toxic nature of Isoamyl Propionate (105-68-0) 3-Methylbutyl propanoate on the growth of aquatic invertebrates. The studies are as mentioned below

In the first weight of evidence study for 3-Methylbutyl propanoate; Isoamyl Propionate (105-68-0) 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 108.35 mg/l on Daphnia Magna for substance Isoamyl propionate with immobilization effects. Thus based on this value it can be concluded that the substance cannot be classified as toxic as per the criteria of CLP regulation.

 

Similarly in the second weight of evidence study for the Isoamyl Propionate (105-68-0) 3-Methylbutyl propanoate from QSAR, 2017 toxicity was measured. Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, toxicity on Daphnia magna was predicted for Isoamyl propionate (105-68-0) 3-Methylbutyl propanoate. The EC50 value was estimated to be 160.5157 mg/l when Isoamyl propionate exposed to Daphnia magna for 48hrs. Based on the EC50 value it can be consider to be concluded that the chemical Isoamyl propionate was nontoxic to aquatic invertebrates and cannot be classified as toxic as per the CLP classification criteria.

 

Similarly in the third weight of evidence study for the RA chemical Octyl Acetate (112-14-1) from ABITEC lab report 2017, Determination of the inhibition of the mobility of daphnids was carried out with the substance Octyl Acetate according to OECD Guideline 202. The test substance was tested at the limit concentration of 100 mg/l. Effects on immobilisation and growth inhibition were observed for 48 hours. The effective concentration (EC8) for the test substance, Octyl Acetate in Daphnia magna was determined to be 100 mg/L for immobilisation and inhibition effects where 8% daphnia inhibited. As the EC8 was at 100 mg/l, thus EC50 was greater than 100 mg/l. So on that basis chemical Octyl Acetate was consider to be not toxic. This value indicates that the substance Octyl Acetate is likely to be non-hazardous to aquatic invertebrates and cannot be classified as toxic as per the CLP criteria.

 

In the fourth weight of evidence study for the second RA chemical Ethylene glycol monoethyl ether acetate (111-15-9), j-check, 2016. Short term toxicity of study of 2-ethoxyethyl acetate to aquatic invertebrates daphnia magna was performed following OECD guideline 202. The test was performed for 48 hrs. After that the EC 50 value of Ethylene glycol monoethyl ether acetate (112-14-1) was determined to be 200 mg/l. Based on the result, the Ethylene glycol monoethyl ether acetate was considered to be not classified as toxic as per the CLP regulations.

As the chemical was readily biodegradable in water and EC50 was greater than 100 mg/l. Thus based on data obtain from various sources for target and RA chemicals, it can be concluded that the substance Isoamyl Propionate (105-68-0) 3-Methylbutyl propanoate is considered to be not toxic to aquatic environment and cannot be classified as toxic as per the criteria mentioned in CLP regulation.