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EC number: 203-128-7 | CAS number: 103-61-7
- 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
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- 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:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 201 (Alga, Growth Inhibition Test)
- Principles of method if other than guideline:
- The prediction was done by using OECD QSAR tool box v3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of the test material: Cinnamyl butyrate
- IUPAC name: (2E)-3-phenylprop-2-en-1-yl butanoate
- Molecular formula: C13H16O2
- Molecular weight: 204.267 g/mol
- Substance type: Organic
- Smiles: c1(\C=C\COC(CCC)=O)ccccc1 - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 72 h
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 147.846 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Remarks on result:
- other: not classified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- EC50 value of test chemical (2E)-3-phenylprop-2-en-1-yl butanoate was estimated to be 147.846 mg/L when test chemical (2E)-3-phenylprop-2-en-1-yl butanoate was exposed for 72 hrs on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) algae.
- Executive summary:
Toxicity of test chemical (2E)-3-phenylprop-2-en-1-yl butanoate (CASno. 103-61-7) was estimated by using OECD QSAR tool box v3.3 with log Kow as primary descriptor and considering the seven closest read across substances. When test chemical (2E)-3-phenylprop-2-en-1-yl butanoate was exposed for 72 hrs on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) alga, EC50 value was estimated to be 147.846 mg/L. On the basis of EC 50 value it is concluded that this test chemical is considered to be not classified according to CLP classification criteria.
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" )
and "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and "y" )
and ("z"
and "aa" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Esters OR Vinyl/Allyl Esters by
Aquatic toxicity classification by ECOSAR ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as SN2 OR SN2 >> SN2 reaction at
sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl
acetates and related chemicals by Protein binding by OECD ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as SN2 OR SN2 >> SN2 Reaction at a
sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated
alkyl esters and thioesters by Protein binding by OASIS v1.3 ONLY
Domain
logical expression index: "d"
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: "e"
Referential
boundary: The
target chemical should be classified as Aromatic-H AND Benzene AND -C=CH
[alkenyl hydrogen] AND -CH2- [linear] AND Ester [-C(=O)-O-C] AND
Methyl [-CH3] AND Unsubstituted phenyl group (C6H5-) by Bioaccumulation
- metabolism alerts
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Number of fused 6-carbon
aromatic rings OR Number of fused acyclic rings OR Pyridine ring by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Aromatic-H AND Benzene AND -C=CH
[alkenyl hydrogen] AND -CH2- [linear] AND Ester [-C(=O)-O-C] AND
Methyl [-CH3] AND Unsubstituted phenyl group (C6H5-) by Bioaccumulation
- metabolism alerts
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Linear C4 terminal chain
[CCC-CH3] by Bioaccumulation - metabolism alerts
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Aromatic-H AND Benzene AND -C=CH
[alkenyl hydrogen] AND -CH2- [linear] AND Ester [-C(=O)-O-C] AND
Methyl [-CH3] AND Unsubstituted phenyl group (C6H5-) by Bioaccumulation
- metabolism alerts
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as -CH2- [cyclic] by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by
Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as alpha,beta-unsaturated aliphatic
alkoxy group (Genotox) by Carcinogenicity (genotox and nongenotox)
alerts by ISS
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 Phtalate (or buthyl) diesters
and monoesters (Nongenotox) by Carcinogenicity (genotox and nongenotox)
alerts by ISS
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg by Eye irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Group C Melting Point > 55 C by
Eye irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Not classified by Oncologic
Primary Classification
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Acrylate Reactive Functional
Groups by Oncologic Primary Classification
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Alkene AND Allyl AND Aryl AND
Carboxylic acid ester by Organic Functional groups
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Alkane, branched with tertiary
carbon by Organic Functional groups
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Alkene AND Allyl AND Aryl AND
Carboxylic acid ester by Organic Functional groups
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as tert-Butyl by Organic Functional
groups
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Aromatic compound AND Carbonic
acid derivative AND Carboxylic acid derivative AND Carboxylic acid ester
by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Alkylarylether by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "y"
Similarity
boundary:Target:
CCCC(=O)OCC=Cc1ccccc1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.36
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.17
Description of key information
Toxicity of test chemical (2E)-3-phenylprop-2-en-1-yl butanoate (CASno. 103-61-7) was estimated by using OECD QSAR tool box v3.3 with log Kow as primary descriptor and considering the seven closest read across substances. When test chemical (2E)-3-phenylprop-2-en-1-yl butanoate was exposed for 72 hrs on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) alga, EC50 value was estimated to be 147.846 mg/L. On the basis of EC 50 value it is concluded that this test chemical is considered to be not classified according to CLP classification criteria.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 147.846 mg/L
Additional information
Results of predicted data for target chemical (2E)-3-phenylprop-2-en-1-yl butanoate (CAS no. 103-61-7) and experimental studies for its structurally similar read across chemicals for toxicity to aquatic algae endpoint are summarized below.
In first weight of evidence study the Toxicity of test chemical (2E)-3-phenylprop-2-en-1-yl butanoate (CAS no. 103-61-7) was estimated by using OECD QSAR tool box v3.3 with log Kow as primary descriptor and considering the seven closest read across substances. When test chemical (2E)-3-phenylprop-2-en-1-yl butanoate was exposed for 72 hrs on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) alga, EC50 value was estimated to be 147.846 mg/L.
Next weight of evidence study was done form UERL study report (2017) in this report the effect of structurally similar read across chemical Benzyl butyrate, CAS No. 103-37-7 was studied on the growth of fresh water green alga Chlorella vulgaris. The study was conducted by following OECD guideline 201- Alga growth inhibition test. The test concentration chosen for the study were 6.25mg/L, 12.5mg/L, 25mg/L, 50 mg/L, 100mg/L and 200mg/L. The test concentrations were prepared using stock solution of the read across chemical using mineral media. The green alga was exposed to the test concentration for a period of 72 hours to observe average specific growth rate and % growth inhibition under the effect of the read across chemical. EC50 calculated graphically through probit analysis was observed to be >200mg/L.
Last weight of evidence study was done from authoritative database (HSDB, 2017) for structurally similar read across chemical in this study the toxicity to aquatic algae and cyanoabacteria Chlorococcales was determined by exposing algae to read aross chemical Butanoic acid, ethyl ester (CAS no. 105-54-4) for 24 hrs. EC 50 value was determined to be 1000 mg/L. Since EC 50 value is greater than 100 mg/L read across chemical Butanoic acid, ethyl ester was considered as not classified according to CLP classification criteria.
By considering results of all the experimental and predicted data studies mentioned above it is concluded that the target chemical (2E)-3-phenylprop-2-en-1-yl butanoate is non toxic aquatic algae and considered as not classified according to CLP classification criteria.
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