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EC number: 219-307-8 | CAS number: 2408-20-0
- 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 QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Predicted data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
- GLP compliance:
- no
- Specific details on test material used for the study:
- - Name of the test material: 2-Propenyl Propanoate
- IUPAC name: 2-Propenyl Propanoate
- Molecular formula: C6H10O2
- Molecular weight: 114.143 g/mol
- Substance type: Organic
- Physical State: Liquid
- Smiles: CCC(=O)OCC=C
- InChI: 1S/C6H10O2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3 - Analytical monitoring:
- no
- Vehicle:
- no
- Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 48 h
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 140.96 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- Remarks on result:
- other: not toxic
- Conclusions:
- Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on invertebrate was predicted 2-Propenyl Propanoate (CAS: 2408-20-0). Effect concentration i.e EC50 value was estimated to be 140.96 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the 2-Propenyl Propanoate (CAS: 2408-20-0) was likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.
- 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 closest read across substances, the toxicity on invertebrate was predicted 2-Propenyl Propanoate (CAS: 2408-20-0). Effect concentration i.e EC50 value was estimated to be 140.96 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the 2-Propenyl Propanoate (CAS: 2408-20-0) was likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.
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" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and "k" )
and "l" )
and ("m"
and (
not "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 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 Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "h"
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: "i"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules (GSH) by Protein binding potency
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Highly reactive (GSH) OR Highly
reactive (GSH) >> Acrylates (MA) OR Moderately reactive (GSH) OR
Moderately reactive (GSH) >> Alkyl 2-alkenoates (MA) by Protein binding
potency
Domain
logical expression index: "k"
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: "l"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as No alert found by
Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Structural alert for
nongenotoxic carcinogenicity OR Substituted n-alkylcarboxylic acids
(Nongenotox) by Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "o"
Similarity
boundary:Target:
CCC(=O)OCC=C
Threshold=20%,
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 >= 0.308
Domain
logical expression index: "q"
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 closest read across substances, the toxicity on invertebrate was predicted 2-Propenyl Propanoate (CAS: 2408-20-0). Effect concentration i.e EC50 value was estimated to be 140.96 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the 2-Propenyl Propanoate (CAS: 2408-20-0) was likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 140.96 mg/L
Additional information
Following studies include the predicted data and experimental study for the target chemical and structurally similar read across to conclude the 2-Propenyl Propanoate (CAS: 2408-20-0) toxicity towards aquatic invertebrate is summarized as follows:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on invertebrate was predicted 2-Propenyl Propanoate (CAS: 2408-20-0). Effect concentration i.e EC50 value was estimated to be 140.96 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the 2-Propenyl Propanoate (CAS: 2408-20-0) was likely to be not toxic to aquatic invertebrate, hence it can be considered to be“not Classified”as per the CLP classification criteria for aquatic environment.
Similar predicted data from Danish (Q)SAR Database for the target chemical is available done by Using three different models i.e, Battery, Leadscope and SciQSAR used within Danish QSAR database, the effective concentration(EC50) at 48 hrs for 2-Propenyl Propanoate (CAS: 2408-20-0) in Daphnia magna is estimated to be 123.46 mg/L. On the basis of the estimated value it can be concluded that the 2-Propenyl Propanoate (CAS: 2408-20-0) is not toxic to the aquatic algae.
The above predicted data is supported by the experimental study of structurally similar read across Ethyl propionate (CAS: 105-37-3) from publication Water Research 1989, suggests that the Short-term toxicity to aquatic invertebrates test was carried out for 24 hr under static condition to study the effects of Ethyl propionate on aquatic invertebrate. The Effective concentration EC50 to 50% of Daphnia magna is 286 mg/l at 24 hr. Intoxication (Immobile) effect was measured. It can be concluded that the Ethyl propionate is not toxic to the aquatic environment.
Similar experimental study for the another structurally similar read acrossPentyl lactate (CAS: 6382-06-5) from publication, Chemosphere 1998 indicates that the Short-term toxicity to aquatic invertebrates test was carried out for 48Hour(s) under static condition to study the effects of Pentyl lactate on aquatic invertebrate. The Effective concentration EC50 to 50% of Daphnia magna is 238 mg/l. Decreasing trend of Mobility was measured as effects. It can be concluded that the Pentyl lactate is not toxic to the aquatic environment.
Thus based on the effect concentrations which is in the range 123.46 mg/l to 286 mg/l give the conclusion that test substance 2-Propenyl Propanoate (CAS: 2408-20-0) was likely to be not toxic to aquatic invertebrate at environmentally relevant concentrations and applying weight of evidence approach it can be considered to be“not classified”as per the CLP classification criteria.
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