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EC number: 203-939-6 | CAS number: 112-14-1
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- 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
- 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.
Reference
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
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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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