Isopentyl propionate

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

Reference

Endpoint:

toxicity to aquatic algae and cyanobacteria

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Justification for type of information:

Data is from OECD QSAR toolbox version 3.3 and the QMRF report has been attached.

Qualifier:

according to guideline

Guideline:

other: Estimated data

Version / remarks:

No data available

Deviations:

not applicable

Principles of method if other than guideline:

Prediction was done using the OECD QSAR toolbox version 3.3.

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):

Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)

Details on test organisms:

No data available

Test type:

static

Water media type:

freshwater

Total exposure duration:

72 h

Remarks on exposure duration:

No data available

Post exposure observation period:

No data available

Hardness:

2.20-3.20 mmol/l

Test temperature:

19.6-20.1°

pH:

7.8-8.1

Dissolved oxygen:

7.1-9.7mg/l

Salinity:

Not relevant; freshwater test.

Conductivity:

No data avaialble

Nominal and measured concentrations:

No data available

Details on test conditions:

No data available

Reference substance (positive control):

not specified

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

183.753 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

Remarks on result:

other: Nontoxic

Details on results:

No data available

Results with reference substance (positive control):

No data available

Reported statistics and error estimates:

No data available

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

((((((((("a" or "b" or "c" )  and "d" )  and "e" )  and ("f" and ( not "g") )  )  and "h" )  and "i" )  and "j" )  and "k" )  and ("l" and "m" )  )

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 Esters by Acute aquatic toxicity MOA by OASIS

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Esters by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Class 3 (unspecific reactivity) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O by Chemical elements

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Group 16 - Sulfur S OR Group 17 - Halogens Br OR Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Carboxylic acid ester AND Isopropyl by Organic Functional groups ONLY

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Carboxylic acid ester AND Isopropyl by Organic Functional groups ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Carboxylic acid ester AND Isopropyl by Organic Functional groups ONLY

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.677

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.04

Validity criteria fulfilled:

not specified

Conclusions:

The EC50 value was estimated to be 183.75277 mg/l when Isoamyl propionate exposed to Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) for 48hrs.

Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) was predicted for Isoamyl propionate (105-68-0) 3-Methylbutyl propanoate. The EC50 value was estimated to be 183.75277 mg/l when Isoamyl propionate exposed to Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) 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.

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) was predicted for Isoamyl propionate (105-68-0) 3-Methylbutyl propanoate. The EC50 value was estimated to be 183.75277 mg/l when Isoamyl propionate exposed to Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) 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.

Key value for chemical safety assessment

EC50 for freshwater algae:

183.753 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 algae. 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 prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) was predicted for Isoamyl propionate (105-68-0) 3-Methylbutyl propanoate. The EC50 value was estimated to be 183.75277 mg/l when Isoamyl propionate exposed to Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) 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 second weight of evidence study for the RA chemical Octyl Acetate (112-14-1) from ABITEC lab report 2017, Freshwater algal growth inhibition test was carried out on Desmodesmus subspicatus with the substance Octyl Acetate according to OECD Guideline 201. The test substance was dissolved in OECD growth medium and tested at the limit concentration of 100 mg/l. Effects on the growth rate of the organism were studied. The effective concentration (EC2.1) for the test substance, Octyl Acetate, in Desmodesmus subspicatus was determined to be 100 mg/L. As the limit test was performed at 100 mg/l where only 2.1% inhibition of algal cells was occurred. Thus it was estimated that the EC50 concentration was greater than 100 mg/l. Based on this EC2.1 % inhibition value and after comparing with CLP criteria for aquatic classification of the substance it is concluded that the substance Octyl Acetate does not exhibit toxicity to aquatic algae (Desmodesmus subspicatus) and cannot be classified as toxic as per the CLP classification criteria.

 

 

In the third weight of evidence study for the second RA chemical Ethylene glycol monoethyl ether acetate (111-15-9), j-check, 2016. Short term toxicity to algae study was carried out for 72 hrs. The study was performed according to OECD guideline 201 (Algal, Growth Inhibition Test). The study was based on the effects of the test compound on algae in a static fresh water system. Based on effect on AUG and growth rate of algae, the 72 hr. EC50 and NOEC value was determined to be > 1000 and 1000 mg/l, respectively. Thus, based on EC50 value, it can be concluded that the substance 2 -Ethoxyethyl acetate can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous, as per the CLP criteria.

 

In the fourth weight of evidence study for the RA chemical Isobutyl acrylate (106 -63 -8) ecotox, 2017. Short term toxicity study of Isobutyl acrylate on the growth of Scenedesmus Subspicatus (green algae). Study was carried out in static system for(>=49 - <=79) Minute(s). After the exposure of chemical with the green algae, no effect was observed on the population and photosynthesis of green algae. Based on the no inhibition of photosynthesis and population of green algae due to the Isobutyl acrylate, the NOEC was 250 mg/l. Based on the NOEC, it was consider that the chemical was nottoxic and can be consider to be not classified as toxic as per the CLP classification criteria.

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.