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EC number: 204-567-7 | CAS number: 122-70-3
- 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:
- other: refer below principle
- Principles of method if other than guideline:
- The data is predicted using the OECD QSAR toolbox version 3.3 with logKow as the primary descriptor.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): 2-phenylethyl propanoate
- Common name: Phenethyl propionate (PEP)
- Molecular formula: C11H14O2
- Molecular weight: 178.2296 g/mol
- Smiles notation: c1(CCOC(=O)CC)ccccc1
- InChl: 1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
- Substance type: Organic
- Physical state: Liquid - Test organisms (species):
- Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 72 h
- Test temperature:
- 21 deg C
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 109.86 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Using OECD QSAR toolbox version 3.3 the median Effective concentration (EC50) value for test chemical 2-phenylethyl propanoate on Pseudokirchneriella subcapitata in a 72 hour study was estimated to be 109.86 mg/L on the basis of effects on growth rate.
- Executive summary:
Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance 2-phenylethyl propanoate. EC50 value was estimated to be 109.86 mg/l for Pseudokirchneriella subcapitata for 72 h duration. This effect value indicating that the substance 2-phenylethyl propanoate (CAS no. 122-70-3) does not pose a significant hazard to algae and thus consider to be not classifies as per the 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: Out of 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 "l" )
and "m" )
and "n" )
and "o" )
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and ("t"
and "u" )
)
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 Esters by Acute aquatic toxicity
MOA by OASIS
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3 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 Aliphatic Amines OR 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 No alert found by rtER Expert
System ver.1 - USEPA
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Phthalates by rtER Expert System
ver.1 - USEPA
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "l"
Similarity
boundary:Target:
CCC(=O)OCCc1ccccc1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "m"
Similarity
boundary:Target:
CCC(=O)OCCc1ccccc1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Aryl AND Carboxylic acid ester
by Organic Functional groups ONLY
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Aryl AND Carboxylic acid ester
by Organic Functional groups ONLY
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Alkyl substituent on aromatic
ring AND Aromatic-CH2 AND Aromatic-H AND Benzene 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: "q"
Referential
boundary: The
target chemical should be classified as -CH - [cyclic] by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Alkyl substituent on aromatic
ring AND Aromatic-CH2 AND Aromatic-H AND Benzene 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: "s"
Referential
boundary: The
target chemical should be classified as Unsubstituted phenyl group
(C6H5-) by Bioaccumulation - metabolism alerts
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.57
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.85
Description of key information
Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance 2-phenylethyl propanoate. EC50 value was estimated to be 109.86 mg/l for Pseudokirchneriella subcapitata for 72 h duration. This effect value indicating that the substance 2-phenylethyl propanoate (CAS no. 122-70-3) does not pose a significant hazard to algae and thus consider to be not classifies as per the CLP classification criteria.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 109.86 mg/L
Additional information
Three studies including predicted data from validated tool and experimental data from authorative laboratory report and journal for toxicity to aquatic algae endpoint of test chemical 2-phenylethyl propanoate (Cas no. 122-70-3) with relevant read across which is structurally similar to target were summarised as follows:
First data from prediction using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, which indicate the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance chemical 2-phenylethyl propanoate (Cas no. 122-70-3). The EC50 value was estimated to be 109.86 mg/l for Pseudokirchneriella subcapitata for 72 h duration.
And read across Benzyl butyrate (Cas no. 103-37-7) suggest The effect of test item Benzyl butyrate, CAS No. 103-37-7 was studied on the growth of fresh water green alga Chlorella vulgaris. The study was conducted 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 test item 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 test item. EC50 calculated graphically through probit analysis was observed to be >200mg/L. (Abitech results), 2016)
And another read across chemical Benzyl acetate (Cas no. 140-11-4) from peer reviewed journal Food and Chemical Toxicology (2015), Pg. no. 1-10 suggest A 72 h algae inhibition test was conducted according to the OECD Guideline 201 (Alga, Growth Inhibition Test). Based on the effect on growth rate of the test organism, the 72 hrs EC50 value was determined to be 110 mg/l, respectively.
Thus based on the effects from all studies give the conclusion that test substance 2-phenylethyl propanoate (Cas no. 122-70-3) with effect concentrations in the range 109.86 to >200 mg/l was likely to be non toxic to aquatic algae as it not meet the classification criteria of aquatic toxicity as per the CLP regulation.
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