Octyl acetate

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:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

other: Prediction is done using QSAR Toolbox version 3.4

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.4

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (as cited in study report): Acetic acid, octyl ester
- Molecular formula (if other than submission substance): C10H20O2
- Molecular weight (if other than submission substance): 172.266 g/mol
- Smiles notation (if other than submission substance): CCCCCCCCOC(C)=O
- InChI:1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
- Substance type: Organic
- Physical state: Liquid

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)

Test type:

static

Water media type:

freshwater

Total exposure duration:

72 h

Remarks on exposure duration:

Estimated data

Hardness:

No data available

Test temperature:

22.9-23.5°C

pH:

7.23-8.20

Dissolved oxygen:

No data available

Salinity:

No data available

Conductivity:

No data available

Reference substance (positive control):

not specified

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

264.798 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

((((("a" or "b" or "c" or "d" or "e") and("f" and(not "g")) ) and("h" and(not "i")) ) and("j" and(not "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 Acetoxy AND Carboxylic acid ester by Organic Functional groups

Domain logical expression index: "c"

Referential boundary:The target chemical should be classified as Carboxylic acid ester by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary:The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Carbonyl, aliphatic attach [-C(=O)-] AND Ester, aliphatic attach [-C(=O)O] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "e"

Referential boundary:The target chemical should be classified as Carbonic acid derivative AND Carboxylic acid derivative AND Carboxylic acid ester by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary:The target chemical should be classified as No alert found by DNA binding by OECD

Domain logical expression index: "g"

Referential boundary:The target chemical should be classified as Michael addition OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Alkyl phenols OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters by DNA binding by OECD

Domain logical expression index: "h"

Referential boundary:The target chemical should be classified as No alert found by Protein binding by OECD

Domain logical expression index: "i"

Referential boundary:The target chemical should be classified as Acylation OR Acylation >> Direct Acylation Involving a Leaving group OR Acylation >> Direct Acylation Involving a Leaving group >> Acetates OR SN2 OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl acetates and related chemicals by Protein binding by OECD

Domain logical expression index: "j"

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

Domain logical expression index: "k"

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

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.18

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= 9.38

Validity criteria fulfilled:

not specified

Conclusions:

The median Effective concentration (EC50) value for Octyl acetate on Desmodesmus subspicatus in a 72 hour study was estimated to be 264.79 mg/L on the basis of effects on growth rate.

Executive summary:

72 hrs aquatic toxicity study was predicted to assess toxic effects of the test compound Octyl acetate (CAS no. 112 -14 -1) and the result were predicted. The study was based on the effects of the test compound on Desmodesmus subspicatus in a static fresh watersystem. The predicted data suggests the effective concentration (EC50) for the test compound Octyl acetate(CAS no. 112 -14 -1) was estimated to be 264.79 mg/l on the basis of growth rate.Thus, based on this value, it can be concluded that the test chemical Octyl acetate can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

Description of key information

72 hrs aquatic toxicity study was predicted to assess toxic effects of the test compound Octyl acetate (CAS no. 112 -14 -1) and the result were predicted (SSS QSAR Prediction Model, 2016). The study was based on the effects of the test compound on Desmodesmus subspicatus in a static fresh watersystem. The predicted data suggests the effective concentration (EC50) for the test compound Octyl acetate (CAS no. 112 -14 -1) was estimated to be 264.79 mg/l on the basis of growth rate. Thus, based on this value, it can be concluded that the test chemical Octyl acetate can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

Key value for chemical safety assessment

EC50 for freshwater algae:

264.79 mg/L

Additional information

Predicted data for the target chemicalOctyl acetate(CAS No. 112-14-1) and the study for its read across substance were reviewed to summarize the following information:

 

72 hrs aquatic toxicity study was predicted to assess toxic effects of the test compound Octyl acetate (CAS no. 112 -14 -1) and the result were predicted (SSS QSAR Prediction Model, 2016). The study was based on the effects of the test compound on Desmodesmus subspicatus in a static fresh watersystem. The predicted data suggests the effective concentration (EC50) for the test compound Octyl acetate (CAS no. 112 -14 -1) was estimated to be 264.79 mg/l on the basis of growth rate. Thus, based on this value, it can be concluded that the test chemical Octyl acetate can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

 

Based on the QSAR prediction done using the EPI Suite ECOSAR version 1.10 (EPI Suite, 2017), the 96 hours EC50 was estimated to be 3.339 mg/l on green algae for substance Octyl acetate (CAS no. 112 -14 -1) with growth inhibition effects. Thus, based on this value, it can be concluded that the test chemical Octyl acetate can be considered as toxic to aquatic organisms and thus can be classified as aquatic chronic category 2. Since the test chemical is readily biodegradable in nature, chemical Octyl acetate can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

 

Freshwater algal growth inhibition test was carried out on Desmodesmus subspicatus with the read across substance 2-(2-ethoxyethoxy)ethyl acetate according to OECD Guideline 201 (ABITEC Study report, Report no. 314/16, Sustainability Support Services (Europe) AB, 2016). Test solutions of 100 mg/L was prepared by dissolving the yellow oily liquid in OECD growth medium and the solution was kept for 10 minutes in ultrasonic bath. The read across substance was dissolved in DMSO and tested at the concentration 0 and 100 mg/L. Effects on the growth rate of the organism were studied. The test was performed under static conditions in a static fresh water system at a temp. of 23±2°C. Initial cell density of test organism used was 5x10(3) cells/ml. Determination of cell counting involve the use of electronic particle counter. The median effective concentration (EC50) for the read across substance, 2-(2-ethoxyethoxy)ethyl acetate, in Desmodesmus subspicatus was determined to be >100 mg/L on the basis of effects on growth rate in a 72 hour study. Thus, based on this value, read across chemical 2-(2-ethoxyethoxy)ethyl acetate can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

 

The effect of read across substance 2-(2-ethoxyethoxy)ethyl acetate, (CAS No. 112-15-2) was studied on the growth of fresh water green alga Chlorella vulgaris (UERL Study report, Sustainability Support Services (Europe) AB, Report no. 112-15-2/01/2016/AT, 2016). The study was conducted following OECD guideline 201- Alga growth inhibition test. The test concentration chosen for the study were 6.25mg/l, 12.5mg/l, 25mg/l, 50mg/l, 100 mg/l and 200 mg/l and these were prepared using stock solution of the read across substance using de-ionized water. The green alga was exposed to the test concentration for a period of 72 hours to observe average specific growth rate and % growth inhibition under the effect of read across substance. EC50 calculated through probit analysis was observed to be 110.158 mg/l. Thus, based on this value, read across chemical 2-(2-ethoxyethoxy)ethyl acetate can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

 

Short term toxicity to algae study was carried out for 72 hrs (CAS no. 111-15-9) (J-CHECK, 2016). The study was performed according to OECD guideline 201 (Algal, Growth Inhibition Test). The study was based on the effects of the read across compound 2 -Ethoxyethyl acetate 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.

 

Based on the overall reported results for target and its read across substance, it can be concluded that the test substanceOctyl acetatecan be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.