Octyl acetate

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to aquatic invertebrates

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:

no

Specific details on test material used for the study:

- Name of test material : Octyl acetate
- Molecular formula: C10 H20 O2
- Molecular weight: 172.266 g/mol
- Smiles notation: C(CCCCCC)COC(C)=O
- InChl: 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

Details on sampling:

not specified

Vehicle:

not specified

Details on test solutions:

not specified

Test organisms (species):

Daphnia magna

Details on test organisms:

not specified

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Remarks on exposure duration:

not specified

Post exposure observation period:

not specified

Hardness:

not specified

Test temperature:

not specified

pH:

not specified

Dissolved oxygen:

not specified

Salinity:

not specified

Conductivity:

not specified

Nominal and measured concentrations:

not specified

Details on test conditions:

not specified

Reference substance (positive control):

not specified

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

38.154 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

other: Intoxication

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" or "d" or "e") and("f" and(not "g")) ) and("h" and(not "i")) ) and("j" and(not "k")) ) and "l") and "m") and "n") and "o") and("p" and "q") )

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 Acylation OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates >> Formamides OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates >> Sulfonylureas OR Michael addition OR Michael addition >> P450 Mediated Activation of Heterocyclic Ring Systems OR Michael addition >> P450 Mediated Activation of Heterocyclic Ring Systems >> Furans OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals 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 OR Michael addition >> Quinones and Quinone-type Chemicals OR Michael addition >> Quinones and Quinone-type Chemicals >> Quinones OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >> Allyl benzenes OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium Ion formation >> Secondary aromatic amine 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 OASIS v1.4

Domain logical expression index: "i"

Referential boundary:The target chemical should be classified as Acylation OR Acylation >> Acylation involving an activated (glucuronidated) carboxamide group OR Acylation >> Acylation involving an activated (glucuronidated) carboxamide group >> Carboxylic Acid Amides OR Acylation >> Acylation involving an activated (glucuronidated) ester group OR Acylation >> Acylation involving an activated (glucuronidated) ester group >> Arenecarboxylic Acid Esters OR Acylation >> Acylation involving an activated (glucuronidated) sulfonamide group OR Acylation >> Acylation involving an activated (glucuronidated) sulfonamide group >> Arenesulfonamides OR Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> Azlactones and unsaturated lactone derivatives  OR Acylation >> Direct acylation involving a leaving group >> Carbamates  OR Acylation >> Direct acylation involving a leaving group >> Carboxylic Acid Amides OR Acylation >> Direct acylation involving a leaving group >> N-Carbonyl heteroaryl amines OR Acylation >> Direct acylation involving a leaving group >> N-Carbonylsulfonamides OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR Acylation >> Ester aminolysis or thiolysis OR Acylation >> Ester aminolysis or thiolysis >> Activated aryl esters  OR Acylation >> Ester aminolysis or thiolysis >> Carbamates  OR AN2 OR AN2 >> Michael addition to activated double bonds OR AN2 >> Michael addition to activated double bonds >> alpha,beta-Unsaturated Carbonyls and Related Compounds OR AN2 >> Michael addition to alpha, beta-unsaturated acids and esters OR AN2 >> Michael addition to alpha, beta-unsaturated acids and esters >> alpha,beta-Unsaturated Carboxylic Acids and Esters OR AN2 >> Michael type nucleophilic addition and Schiff base formation OR AN2 >> Michael type nucleophilic addition and Schiff base formation >> Halogenated Vicinal Hydrocarbons OR AN2 >> Michael-type addition to quinoid structures  OR AN2 >> Michael-type addition to quinoid structures  >> Carboxylic Acid Amides OR AN2 >> Michael-type addition to quinoid structures  >> N-Substituted Aromatic Amines OR AN2 >> Michael-type addition to quinoid structures  >> Substituted Phenols OR AN2 >> Nucleophilic addition at polarized N-functional double bond OR AN2 >> Nucleophilic addition at polarized N-functional double bond >> Arenesulfonamides OR AN2 >> Nucleophilic addition to alpha, beta - unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to alpha, beta - unsaturated carbonyl compounds >> Propargyl Alcohol derivatives OR AN2 >> Nucleophilic addition to pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles (hypothesized) OR AN2 >> Nucleophilic addition to pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles (hypothesized) >> Heterocyclic Aromatic Amines OR Michael addition OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group >> alpha,beta-Carbonyl compounds with polarized double bonds  OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group >> Conjugated systems with electron withdrawing groups  OR Nucleophilic addition OR Nucleophilic addition >> Addition to carbon-hetero double bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones OR Radical reactions OR Radical reactions >> ROS generation and direct attack of hydroxyl radical to the C8 position of nucleoside base OR Radical reactions >> ROS generation and direct attack of hydroxyl radical to the C8 position of nucleoside base >> Heterocyclic Aromatic Amines OR Schiff base formation OR Schiff base formation >> Schiff base on pyrazolones and pyrazolidinones OR Schiff base formation >> Schiff base on pyrazolones and pyrazolidinones >> Pyrazolones and Pyrazolidinones OR SE reaction (CYP450-activated heterocyclic amines) OR SE reaction (CYP450-activated heterocyclic amines) >> Direct attack of arylnitrenium cation to the C8 position of nucleoside base  OR SE reaction (CYP450-activated heterocyclic amines) >> Direct attack of arylnitrenium cation to the C8 position of nucleoside base  >> Heterocyclic Aromatic Amines OR SN2 OR SN2 >> Nucleophilic substitution at sp3 carbon atom OR SN2 >> Nucleophilic substitution at sp3 carbon atom >> (Thio)Phosphates  OR SN2 >> Nucleophilic substitution at sp3 carbon atom >> Alkyl halides  OR SN2 >> Nucleophilic substitution at sp3 carbon atom >> alpha-Activated haloalkanes  OR SN2 >> Nucleophilic substitution on benzilyc carbon atom OR SN2 >> Nucleophilic substitution on benzilyc carbon atom >> alpha-Activated benzyls  OR SN2 >> Nucleophilic type substitution together with ring-opening of an episulfonium ion intermediate OR SN2 >> Nucleophilic type substitution together with ring-opening of an episulfonium ion intermediate >> Halogenated Vicinal Hydrocarbons OR SN2 >> SN2 Reaction at a sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated alkyl esters and thioesters  OR SN2 >> SN2 reaction at a sulfur atom OR SN2 >> SN2 reaction at a sulfur atom >> Thiocyanates OR SNAr OR SNAr >> Nucleophilic aromatic substitution on activated aryl and heteroaryl compounds OR SNAr >> Nucleophilic aromatic substitution on activated aryl and heteroaryl compounds >> Activated aryl and heteroaryl compounds OR SR reaction (peroxidase-activated heterocyclic amines) OR SR reaction (peroxidase-activated heterocyclic amines) >> Direct attack of arylnitrenium radical to the C8 position of nucleoside base OR SR reaction (peroxidase-activated heterocyclic amines) >> Direct attack of arylnitrenium radical to the C8 position of nucleoside base >> Heterocyclic Aromatic Amines by Protein binding by OASIS v1.4

Domain logical expression index: "j"

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

Domain logical expression index: "k"

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 SNAr OR SNAr >> Nucleophilic aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >> Activated halo-benzenes by Protein binding by OECD

Domain logical expression index: "l"

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

Domain logical expression index: "m"

Similarity boundary:Target: CCCCCCCCOC(C)=O
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "n"

Similarity boundary:Target: CCCCCCCCOC(C)=O
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "o"

Similarity boundary:Target: CCCCCCCCOC(C)=O
Threshold=80%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.22

Domain logical expression index: "q"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.95

Validity criteria fulfilled:

not specified

Conclusions:

The predicted data suggests the effective concentration (EC50) for the Octyl acetate (112-14-1) was estimated to be 38.154483795 mg/L on the basis of intoxication at 20 degree C. As the Octyl acetate (112-14-1) was considered being hazardous to aquatic invertebrates since the chemical was readily biodegradable and can be considered to be not classified as per the CLP regulations.

Executive summary:

48 hrs aquatic toxicity studies (SSS QSAR prediction model, 2016) were conducted to assess toxic effects ofOctyl acetate (112-14-1)and the results were predicted. The study was based on the effects of the test compound on the Daphnia magna in a static fresh water system. The predicted data suggests the effective concentration (EC50) for theOctyl acetate (112-14-1)wasestimated to be 38.154483795 mg/Lon the basis of intoxication at 20 degree C. As theOctyl acetate (112-14-1)wasconsidered being hazardous to aquatic invertebrates since the chemical was readily biodegradable and can be considered to be not classified as per the CLP regulations.

Description of key information

48 hrs aquatic toxicity studies (SSS QSAR prediction model, 2016) were conducted to assess toxic effects ofOctyl acetate (112-14-1)and the results were predicted. The study was based on the effects of the test compound on the Daphnia magna in a static fresh water system. The predicted data suggests the effective concentration (EC50) for theOctyl acetate (112-14-1)wasestimated to be 38.154483795 mg/Lon the basis of intoxication at 20 degree C. As theOctyl acetate (112-14-1)wasconsidered being hazardous to aquatic invertebrates since the chemical was readily biodegradable and can be considered to be not classified as per the CLP regulations.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

38.154 mg/L

Additional information

Various predicted studies for theOctyl acetate (112-14-1) and read across chemicalwere reviewed to summarize the following information: 

48 hrs aquatic toxicity studies (SSS QSAR prediction model, 2016) were conducted to assess toxic effects ofOctyl acetate (112-14-1)and the results were predicted. The study was based on the effects of the test compound on the Daphnia magna in a static fresh water system. The predicted data suggests the effective concentration (EC50) for theOctyl acetate (112-14-1)wasestimated to be 38.154483795 mg/Lon the basis of intoxication at 20 degree C. As theOctyl acetate (112-14-1)wasconsidered being hazardous to aquatic invertebrates since the chemical was readily biodegradable and can be considered to be not classified as per the CLP regulations.

 

48 hrs aquatic toxicity studies(EPI suite, ECOSAR version 1.1, 2016) were conducted to assess toxic effects of the Octyl acetate (112-14-1) and the results were predicted. The study was based on the effects of the test compound on the Daphnia magna in a static fresh water system. The predicted data suggests the lethal concentration (LC50) for Octyl acetate (112-14-1)wasestimated to be 2.246mg/l.As theOctyl acetate (112-14-1)wasconsidered being hazardous to aquatic invertebrates since the chemical was readily biodegradable and can be considered to be not classified as per the CLP regulations.

 

 

A study was performed in read across chemical 2-(2-ethoxyethoxy) ethyl acetate (112-15-2) (Abitec laboratory)which is 50-60% structural similarity.Determination of the inhibition of the mobility of daphnids was carried out with the substance 2-(2-ethoxyethoxy) ethyl acetate (112-15-2) according to OECD Guideline 202.The test substance was tested at the concentrations 0, 6, 12.5, 25, 50, 100 and 200 mg/L. Effects on immobilisation were observed for 48 hours.The median effective concentration (EC50) for the test substance, 2-(2-ethoxyethoxy)ethyl acetate, in Daphnia magna was determined to be 136.8 mg/L for immobilisation effects.

This value indicates that the substance is not likely to be hazardous to aquatic invertebrates as per the CLP criteria.

 

Another study of read across chemical name Ethylene glycol monoethyl ether acetate (112-15-9) which is 50-60% structural similarity short term toxicity to aquatic invertebrates was performed in daphnia magna following OECD guideline 202. The test was performed for 48 hrs, after that the EC 50 value of Ethylene glycol monoethyl ether acetate (112-15-9) was determined to be 200 mg/l.Based on the result, the Ethylene glycol monoethyl ether acetate was considered to be not classified as per the CLP regulations.

On the basis of results for toxicity to aquatic invertebrates from target, read across chemical2-(2-ethoxyethoxy) ethyl acetate (112-15-2) andEthylene glycol monoethyl ether acetate (112-15-9) which are 50-60 % structurally similar, it can be considered that the Octyl acetate (112-14-1) is not likely to be toxic to aquatic invertebrates at environmentally relevant concentrations and can be considered to be not classified as per the criteria of CLP regulation.