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EC number: 203-223-3 | CAS number: 104-65-4
- 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:
- 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:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): Cinnamyl formate
- Common name: 3-Phenylallyl formate
- Molecular formula: C10H10O2
- Molecular weight: 162.187 g/mol
- Smiles notation: c1(\C=C\COC=O)ccccc1
- InChl: 1S/C10H10O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2/b7-4+
- Substance type: Organic
-physical state: liquid - 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
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 228.17 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- 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 short term toxicity on aquatic algae predicted for (2E)-3-phenylprop-2-en-1-yl formate (CAS: 104-65-4). Effect concentration i.e EC50 value estimated to be 228.17 mg/l for algae for 72 hrs duration. It can be concluded that the (2E)-3-phenylprop-2-en-1-yl formate (CAS: 104-65-4) IS likely to be not toxic to aquatic algae, 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 short term toxicity on aquatic algae predicted for (2E)-3-phenylprop-2-en-1-yl formate (CAS: 104-65-4). Effect concentration i.e EC50 value estimated to be 228.17 mg/l for algae for 72 hrs duration. It can be concluded that the (2E)-3-phenylprop-2-en-1-yl formate (CAS: 104-65-4) IS likely to be not toxic to aquatic algae, 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 6 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((((((((("a"
or "b" or "c" )
and "d" )
and "e" )
and "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 ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and ("v"
and (
not "w")
)
)
and ("x"
and (
not "y")
)
)
and ("z"
and (
not "aa")
)
)
and ("ab"
and (
not "ac")
)
)
and ("ad"
and (
not "ae")
)
)
and "af" )
and ("ag"
and "ah" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Formic acid and formates by OECD
HPV Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Class 3 (unspecific reactivity)
by Acute aquatic toxicity classification by Verhaar (Modified)
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Esters by Acute aquatic toxicity
MOA by OASIS
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "e"
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: "f"
Referential
boundary: The
target chemical should be classified as Esters by Acute aquatic toxicity
MOA by OASIS ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Halo Ester OR
Surfactants-Nonionic OR Vinyl/Allyl Esters by Aquatic toxicity
classification by ECOSAR
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
Unsubstituted phenyl group (C6H5-) by Bioaccumulation - metabolism alerts
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Alkyl substituent on aromatic
ring by Bioaccumulation - metabolism alerts
Domain
logical expression index: "k"
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
Unsubstituted phenyl group (C6H5-) by Bioaccumulation - metabolism alerts
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Aromatic ether [-O-aromatic
carbon] by Bioaccumulation - metabolism alerts
Domain
logical expression index: "m"
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
Unsubstituted phenyl group (C6H5-) by Bioaccumulation - metabolism alerts
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Carbon with 4 single bonds & no
hydrogens by Bioaccumulation - metabolism alerts
Domain
logical expression index: "o"
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
Unsubstituted phenyl group (C6H5-) by Bioaccumulation - metabolism alerts
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as -CH - [cyclic] by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "r"
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: "s"
Referential
boundary: The
target chemical should be classified as Group 15 - Nitrogen N by
Chemical elements
Domain
logical expression index: "t"
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: "u"
Referential
boundary: The
target chemical should be classified as Acrylate by Organic Functional
groups
Domain
logical expression index: "v"
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: "w"
Referential
boundary: The
target chemical should be classified as Ketone by Organic Functional
groups
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Allyl AND Aryl AND Carboxylic
acid ester AND Overlapping groups by Organic Functional groups (nested)
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Isopropyl by Organic Functional
groups (nested)
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aromatic Carbon [C] 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: "aa"
Referential
boundary: The
target chemical should be classified as Carbonyl, olefinic attach
[-C(=O)-] by Organic functional groups (US EPA)
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aromatic Carbon [C] 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: "ac"
Referential
boundary: The
target chemical should be classified as Olefinic carbon [=CH2] by
Organic functional groups (US EPA)
Domain
logical expression index: "ad"
Referential
boundary: The
target chemical should be classified as Phys-chem EPISUITE by Database
Affiliation
Domain
logical expression index: "ae"
Referential
boundary: The
target chemical should be classified as Bacterial mutagenicity ISSSTY by
Database Affiliation
Domain
logical expression index: "af"
Referential
boundary: The
target chemical should be classified as days - weeks by Biodeg ultimate
(Biowin 3) ONLY
Domain
logical expression index: "ag"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.187
Domain
logical expression index: "ah"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.83
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 short term toxicity on aquatic algae predicted for (2E)-3-phenylprop-2-en-1-yl formate (CAS: 104-65-4). Effect concentration i.e EC50 value estimated to be 228.17 mg/l for algae for 72 hrs duration. It can be concluded that the (2E)-3-phenylprop-2-en-1-yl formate (CAS: 104-65-4) IS likely to be not toxic to aquatic algae, hence it can be considered to be“not classified”as per the CLP classification criteria for aquatic environment.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 228.17 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 toxicity extent of Cinnamyl formate (CAS: 104-65-4) towards aquatic algae 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 short term toxicity on aquatic algae predicted for (2E)-3-phenylprop-2-en-1-yl formate (CAS: 104-65-4). Effect concentration i.e EC50 value estimated to be 228.17 mg/l for Daphnia magna for 72 hrs duration. It can be concluded that the (2E)-3-phenylprop-2-en-1-yl formate (CAS: 104-65-4) IS likely to be not toxic to aquatic algae, hence it can be considered to be“not classified”as per the CLP classification criteria for aquatic environment.
The predicted results for target assisted by experimental data of read across2-phenylethyl propanoate; Propyl acetate (CAS:109-60-4)
from the publication Environmental Science and Pollution Research 2006, suggests that the No-observable-effect-concentration NOEC to Scenedesmus subspicatus for Propyl acetate is 250 mg/L. It can be concluded from the value that the Propyl acetate is not toxic to the aquatic algae and can be considered as “not classified” as per the classification criteria for aquatic environment.
Further it is supported by the another experimental study of structurally similar read across Maleic anhydride (CAS: 108-31-6) froom secondary source also suggests that theeffective concentration EC50 to 50% of Haematococcus pluvial in 4h is 190 mg/L. inhibition of O2 production was measured during the test. It can be concluded from the value that the Maleic anhydride is not toxic to the aquatic algae and can be considered as “not classified” as per the classification criteria for aquatic environment.
Thus based on the effect concentrations which is in the range 190 mg/l to 228.17 mg/l give the conclusion that test substance Cinnamyl formate (CAS: 104-65-4) was likely to be not toxic to aquatic algae 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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