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EC number: 218-129-8 | CAS number: 2051-78-7
- 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:
- Data is from OECD QSAR toolbox version 3.3 and the QMRAF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- 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 (IUPAC name): 2-Propen-1-yl butanoate
- Common name: Allyl butyrate
- Molecular formula: C7H12O2
- Molecular weight: 128.17 g/mol
- Smiles notation: C(OCC=C)(CCC)=O
- InChl: 1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3
- 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):
- Daphnia magna
- Details on test organisms:
- - Common name: Water flea
- Test type:
- static
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 48 h
- Remarks on exposure duration:
- No data available
- Post exposure observation period:
- No data available
- Hardness:
- No data available
- Test temperature:
- No data available
- pH:
- No data available
- Dissolved oxygen:
- No data available
- Salinity:
- No data available
- Conductivity:
- No data available
- Nominal and measured concentrations:
- No data available
- Details on test conditions:
- No data available
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 169.771 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- 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
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Based on the intoxication of daphnia magna due to the exposure of 2-Propen-1-yl butanoate, the EC50 was 169.77 mg/l for 48 hrs.
- 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 seven closest read across substances, toxicity on Daphnia magna was predicted for 2-Propen-1-yl butanoate (2051-78-7). The EC50 value based on the intoxication was estimated to be 169.77 mg/l when 2-Propen-1-yl butanoate ( Allyl butyrate) exposed to Daphnia magna for 48hrs.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "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 SN2 AND SN2 >> SN2 Reaction at a
sp3 carbon atom AND SN2 >> SN2 Reaction at a sp3 carbon atom >>
Activated alkyl esters and thioesters by Protein binding by OASIS v1.3
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SN2 AND SN2 >> SN2 reaction at
sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Allyl
acetates and related chemicals by Protein binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Esters AND Vinyl/Allyl Esters by
Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinones OR AN2 >> Michael-type addition on alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Michael-type addition on
alpha, beta-unsaturated carbonyl compounds >> Four- and Five-Membered
Lactones OR AN2 >> Schiff base formation by aldehyde formed after
metabolic activation OR AN2 >> Schiff base formation by aldehyde formed
after metabolic activation >> Geminal Polyhaloalkane Derivatives OR AN2
>> Shiff base formation after aldehyde release OR AN2 >> Shiff base
formation after aldehyde release >> Specific Acetate Esters OR AN2 >>
Shiff base formation for aldehydes OR AN2 >> Shiff base formation for
aldehydes >> Geminal Polyhaloalkane Derivatives OR AN2 >> Shiff base
formation for aldehydes >> Haloalkane Derivatives with Labile Halogen OR
AN2 >> Thioacylation via nucleophilic addition after cysteine-mediated
thioketene formation OR AN2 >> Thioacylation via nucleophilic addition
after cysteine-mediated thioketene formation >> Haloalkenes with
Electron-Withdrawing Groups OR Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation OR Non-covalent interaction >> DNA
intercalation >> Quinones OR Radical OR Radical >> Radical mechanism via
ROS formation (indirect) OR Radical >> Radical mechanism via ROS
formation (indirect) >> Geminal Polyhaloalkane Derivatives OR Radical >>
Radical mechanism via ROS formation (indirect) >> Quinones OR SN1 OR SN1
>> Carbenium ion formation OR SN1 >> Carbenium ion formation >>
Alpha-Haloethers OR SN1 >> Nucleophilic attack after carbenium ion
formation OR SN1 >> Nucleophilic attack after carbenium ion formation >>
Specific Acetate Esters OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Nitrobiphenyls and Bridged
Nitrobiphenyls OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >>
Specific Acetate Esters OR SN2 >> Acylation involving a leaving group
OR SN2 >> Acylation involving a leaving group >> Geminal
Polyhaloalkane Derivatives OR SN2 >> Acylation involving a leaving group
>> Haloalkane Derivatives with Labile Halogen OR SN2 >> Acylation
involving a leaving group after metabolic activation OR SN2 >> Acylation
involving a leaving group after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR SN2 >> Alkylation, direct acting epoxides
and related after P450-mediated metabolic activation OR SN2 >>
Alkylation, direct acting epoxides and related after P450-mediated
metabolic activation >> Haloalkenes with Electron-Withdrawing Groups OR
SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2
>> Alkylation, nucleophilic substitution at sp3-carbon atom >>
Haloalkane Derivatives with Labile Halogen OR SN2 >> Alkylation, ring
opening SN2 reaction OR SN2 >> Alkylation, ring opening SN2 reaction >>
Four- and Five-Membered Lactones OR SN2 >> DNA alkylation OR SN2 >> DNA
alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates
OR SN2 >> DNA alkylation >> Vicinal Dihaloalkanes OR SN2 >> Internal SN2
reaction with aziridinium and/or cyclic sulfonium ion formation
(enzymatic) OR SN2 >> Internal SN2 reaction with aziridinium and/or
cyclic sulfonium ion formation (enzymatic) >> Vicinal Dihaloalkanes OR
SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >>
Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters
OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol
(glutathione) conjugation OR SN2 >> Nucleophilic substitution at sp3
carbon atom after thiol (glutathione) conjugation >> Geminal
Polyhaloalkane Derivatives OR SN2 >> SN2 at sp3-carbon atom OR SN2 >>
SN2 at sp3-carbon atom >> Alpha-Haloethers by DNA binding by OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by DPRA Lysine peptide depletion
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as High reactive OR High reactive
>> Acrylic acid esters OR Low reactive OR Low reactive >> Activated
haloarenes by DPRA Lysine peptide depletion
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Non binder, without OH or NH2 group OR
Strong binder, OH group OR Weak binder, NH2 group OR Weak binder, OH
group by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "l"
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: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.227
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.76
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 seven closest read across substances, toxicity on Daphnia magna was predicted for 2-Propen-1-yl butanoate (2051-78-7). The EC50 value based on the intoxication was estimated to be 169.77 mg/l when 2-Propen-1-yl butanoate ( Allyl butyrate) exposed to Daphnia magna for 48hrs.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 169.77 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 Allyl butyrate (
2-Propen-1-yl butanoate) (2051-78-7) on the growth of invertebrates. The studies are as mentioned below:
In the first predicted study for the target chemical Allyl butyrate (2051-78-7) from QSAR toolbox 2017, study was carried out. Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the seven closest read across substances, toxicity on daphnia magna predicted for Allyl butyrate (2051-78-7). The EC50 value was estimated to be 169.77 mg/l when Allyl butyrate exposed to daphnia magna for 48 hrs.
In the second experimental weight of evidence study for the RA chemical (105-54-4) from ABITEC report 2017, Determination of the inhibition of the mobility of daphnids was carried out with the substance ethyl butyrate according to OECD Guideline 202. The test substance was tested at the concentrations 0, 0, 10, 20, 40, 80, 160 mg/L. Effects on immobilisation were observed for 48 hours. The median effective concentration (EC50) for the test substance ethyl butyrate in Daphnia magna was determined to be 116.6 mg/L for immobilisation effects. This value indicates that the substance is likely to be non-hazardous to aquatic invertebrates and cannot be classified as toxic as per the CLP criteria.
Similarly in the third weight of evidence study for the second RA chemical (112-14-1) from ABITEC report study was carried out for the determination of the inhibition of the mobility of daphnids by the exposure with the substance Octyl Acetate. Determination of the inhibition of the mobility of daphnids was carried out with the substance Octyl Acetate according to OECD Guideline 202. The test substance was tested at the limit concentration of 100 mg/l. Effects on immobilisation and growth inhibition were observed for 48 hours. The effective concentration (EC8) for the test substance, Octyl Acetate in Daphnia magna was determined to be 100 mg/L for immobilisation and inhibition effects where 8% daphnia inhibited. As the EC8 was at 100 mg/l, thus EC50 was greater than 100 mg/l. So on that basis chemical Octyl Acetate was consider to be not toxic. This value indicates that the substance Octyl Acetate is likely to be non-hazardous to aquatic invertebrates and cannot be classified as toxic as per the CLP criteria.
Similarly in the fourth weight of evidence study for the RA chemical (105-54-4) from HSDB and ECOTOX databases, 2017, Short term toxicity study of Ethylbutyrate was carried out on the growth of Daphnia magna and was observed for 24 hrs. Less than 24 hrs, 5 daphnia were used in fresh water and static condition at 20 -22 degree C temperature. 50% immobility (LC 50) was observed at range concentration of 755 mg/l. Based on the value, ethyl butyrate was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.
Based on the data obtain from various predicted and experimental studies for the toxicity on invertebrates due to the exposure of Allyl butyrate (2051-78-7) thus it was concluded that the chemical Allyl butyrate, (2051-78-7) was consider as nontoxic and can be consider to be not classified as toxic to aquatic invertebrates as per CLP classification criteria.
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