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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 fish
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to fish
- 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 (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
- Details on sampling:
- not specified
- Vehicle:
- not specified
- Details on test solutions:
- not specified
- Test organisms (species):
- Danio rerio (previous name: Brachydanio rerio)
- Details on test organisms:
- not specified
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 96 h
- Post exposure observation period:
- not specified
- Hardness:
- no data
- 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:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- 43.44 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- mortality (fish)
- Sublethal observations / clinical signs:
The prediction was based on dataset comprised from the following descriptors: LC50
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("i" and(not "j")) ) and "k") and "l") and("m" and "n") )
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 of Heterocyclic Ring Systems OR Michael addition >> P450 Mediated Activation of Heterocyclic Ring Systems >> Furans OR Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated ketones OR Michael addition >> Quinones and Quinone-type Chemicals OR Michael addition >> Quinones and Quinone-type Chemicals >> Quinones OR SN1 OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion formation >> Aromatic nitro by DNA binding by OECD
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 Group 14 - Carbon C AND Group 16 - Oxygen O by Chemical elements
Domain logical expression index: "j"
Referential boundary:The target chemical should be classified as Group 15 - Nitrogen N OR Group 15 - Phosphorus P OR Group 16 - Sulfur S OR Group 17 - Halogens Br OR Group 17 - Halogens Cl OR Group 17 - Halogens F OR Group 17 - Halogens F,Cl,Br,I,At by Chemical elements
Domain logical expression index: "k"
Similarity boundary:Target: CCCCCCCCOC(C)=O
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain logical expression index: "l"
Similarity boundary:Target: CCCCCCCCOC(C)=O
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain logical expression index: "m"
Parametric boundary:The target chemical should have a value of log Kow which is >= 1.85
Domain logical expression index: "n"
Parametric boundary:The target chemical should have a value of log Kow which is <= 4.3
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The predicted data from QSAR model suggests the lethal concentration (LC50) for the Octyl acetate was estimated to be 43.439624786 mg/L on fish Danio rerio on the basis of mortality effect.
- Executive summary:
The predicted data from QSAR model suggests the lethal concentration (LC50) for the Octyl acetate was estimated to be 43.439624786 mg/L on fish Danio rerio on the basis of mortality effect in static freshwater condition. Thus, based on lethal concentration, it can be concluded that the test chemical Octyl acetate can be considered as toxic to fish and thus can be classified as aquatic chronic category 3.Since the test chemical is readily biodegradable in nature it can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.
Reference
Description of key information
The predicted data from QSAR model suggests the lethal concentration (LC50) for the Octyl acetate was estimated to be 43.439624786 mg/L on fish Danio rerio on the basis of mortality effect in static freshwater condition. Thus, based on lethal concentration, it can be concluded that the test chemical Octyl acetate can be considered as toxic to fish and thus can be classified as aquatic chronic category 3.Since the test chemical is readily biodegradable in nature it 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
Fresh water fish
Fresh water fish
- Effect concentration:
- 43.44 mg/L
Additional information
Predicted model data and experimental study results of short term toxicity to fish for the target chemical Octyl acetate (CAS No. 112-14-1) with respective read across were reviewed to summarize the following information:
In key study the 96 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 Danio rerio fish in a static fresh water system. The predicted data suggests the lethal concentration (LC50) for the test compound was estimated to be 43.439624786 mg/l on the basis of mortality effect.
Other predicted model (ECOSAR v1.1 model, 2016) for target compound Octyl acetate indicate the study which is based on the effects of the test compound on fish in fresh water system. The predicted data suggests the lethal concentration (LC50) was estimated to be 3.346 mg/l on the basis of mortality effect.
Thus, based on above predicted lethal concentrations, it can be concluded that test chemical Octyl acetate considered as toxic to fish and thus can be classified as aquatic chronic category 2 and 3. Since the chemical Octyl acetate is readily biodegradable in nature it is considered as non-toxic to fish and thus cannot be classified as hazardous as per the CLP criteria.
Read across 2-(2-ethoxyethoxy) ethyl acetate (Cas no. 112-15-2) from experimental study which is carried out in UERL laboratory; 2016 indicate that Based on nominal concentrations, the median lethal concentration LC-50 (96 h) for CAS No. 112-15-2 onDanio reriowas found to be > 100 mg/L.
LC0 (96 hours) (highest concentration at which no mortality was observed) = 100 mg/L
LC50 (96 hours) Experimental = > 100 mg/L
LC100 (96 hours) (lowest concentration at which 100% mortality was observed) = No mortality
Experimental study (Journal of Hazardous Materials, 1 (1975/77) 303-318; 1977) for read across Butyl acetate (Cas no. 123-86-4) Indicate the short term fish toxicity bioassay the lethal concentration (LC50) of test substance Butyl acetate for saltwater fish species Menidia beryllina was examine. In experiment 0,100,132,180,240 and 320 mg/l concentrations was used with experimental condition 55 mg/L CaCO3 hardness,7.6 to 7.9 pH and 20 deg.C test temp.in static saltwater.During experiment the lethal concentration was observed to be 185 mg/l with exposure period 96 hrs. and on the basis of mortality effects. Thus Based on the lethal concentration it is concluded that the test substance Butyl acetate was non toxic to fish and not consider for the aquatic classification as per the CLP criteria.
Whereas other experimental study for read across chemical 2-ethoxyethyl acetate (Cas no. 111-15-9) indicates in short term fish toxicity the aquatic toxicity of test substance 2-ethoxyethyl acetate was determine on test species Leuciscus idus,the lethal concentration (LC50) was determined as 107 mg/l for exposure period 96 hrs. (ECOTOX database; 2016)
Thus, based on above results, it can be concluded that the target chemical Octyl acetate (CAS No. 112-14-1) can be considered as non-toxic to fish and thus cannot be classified as hazardous as per the CLP criteria.
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