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EC number: 204-052-7 | CAS number: 114-70-5
- 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:
- no
- Specific details on test material used for the study:
- - Name( IUPAC): sodium 2-phenylacetate
- Name of test material (as cited in study report): Sodium phenylacetate
- Molecular formula C8H8O2.Na
- Molecular weight: 158.1313 g/mol
- Smiles notation : c1(ccccc1)CC(=O)[O-].[Na+]
- InChl: 1S/C8H8O2.Na/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1
- Substance type: Organic
- Physical state: solid - Analytical monitoring:
- no
- Vehicle:
- no
- Test organisms (species):
- Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
- Test type:
- static
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 72 h
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 100.88 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 toxicity on aquatic algae predicted for sodium 2-phenylacetate (CAS: 114-70-5). Effect concentration i.e EC50 value estimated to be 100.88 mg/l for Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) for 72 hrs duration. It can be concluded that the sodium 2-phenylacetate (CAS: 114-70-5) 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 toxicity on aquatic algae predicted for sodium 2-phenylacetate (CAS: 114-70-5). Effect concentration i.e EC50 value estimated to be 100.88 mg/l for Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) for 72 hrs duration. It can be concluded that the sodium 2-phenylacetate (CAS: 114-70-5) 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 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 ("j"
and (
not "k")
)
)
and ("l"
and "m" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aryl OR Carboxylic acid by
Organic Functional groups ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aryl AND Carboxylic acid by
Organic Functional groups (nested)
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aromatic Carbon [C] AND Carbonyl, aliphatic
attach [-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O) AND
Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Anion AND Aromatic compound AND
Carbonic acid derivative AND Carboxylic acid derivative AND Carboxylic
acid salt AND Cation by Organic functional groups, Norbert Haider
(checkmol)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
acylation involving a leaving group OR Acylation >> Direct acylation
involving a leaving group >> Azlactones and unsaturated lactone
derivatives OR Acylation >> Direct acylation involving a leaving group
>> Carbamates OR Acylation >> Ester aminolysis OR Acylation >> Ester
aminolysis >> Amides OR Acylation >> Ester aminolysis or thiolysis OR
Acylation >> Ester aminolysis or thiolysis >> Activated aryl esters OR
Acylation >> Ring opening acylation OR Acylation >> Ring opening
acylation >> beta-Lactams OR Nucleophilic addition OR Nucleophilic
addition >> Addition to carbon-hetero double bonds OR Nucleophilic
addition >> Addition to carbon-hetero double bonds >> Ketones OR SN2 OR
SN2 >> Nucleophilic substitution on benzilyc carbon atom OR SN2 >>
Nucleophilic substitution on benzilyc carbon atom >> alpha-Activated
benzyls OR SN2 >> SN2 Reaction at a sp3 carbon atom OR SN2 >> SN2
Reaction at a sp3 carbon atom >> Activated alkyl esters and thioesters
OR SNAr OR SNAr >> Nucleophilic aromatic substitution on activated aryl
and heteroaryl compounds OR SNAr >> Nucleophilic aromatic substitution
on activated aryl and heteroaryl compounds >> Activated aryl and
heteroaryl compounds by Protein binding by OASIS v1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Alpha aryloxy substituted acetic
acid (9c) OR Known precedent reproductive and developmental toxic
potential OR Steroid derivatives OR Steroid nucleus derived ER and AR
binders OR Steroid nucleus derived ER and AR binders >> Estradiol-like
compounds (2a-1) OR Toluene and small alkyl toluene derivatives (8a) by
DART scheme v.1.0
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr AND Group 14 - Carbon C AND Group 16 - Oxygen O by
Chemical elements
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Group 15 - Nitrogen N by
Chemical elements
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -2.27
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.883
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 aquatic algae predicted for sodium 2-phenylacetate (CAS: 114-70-5). Effect concentration i.e EC50 value estimated to be 100.88 mg/l for Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) for 72 hrs duration. It can be concluded that the sodium 2-phenylacetate (CAS: 114-70-5) 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:
- 100.88 mg/L
Additional information
Following studies includes the predicted data and experimental data of target chemical and stucturally similar read across chemical to conclude the sodium 2-phenylacetate (CAS: 114-70-5) toxicity towards the 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 toxicity on aquatic algae predicted for sodium 2-phenylacetate (CAS: 114-70-5). Effect concentration i.e EC50 value estimated to be 100.88 mg/l for Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) for 72 hrs duration. It can be concluded that the sodium 2-phenylacetate (CAS: 114-70-5) is likely to be not toxic to aquatic algae,.
Similar predicted data for the target chemical from Danish (Q)SAR Database 2017, indicates that the estimated 96 hrs EC50 value of Sodium phenylacetate on Pseudokirchneriella s. by three different models i.e, Battery, Leadscope and SciQSAR used within Danish QSAR database is 146.92 mg/L. It can be concluded from the estimated value that the Sodium phenylacetate is not toxic to aquatic environment .
Another predicted data from ECOSAR v.1.11 model inidicates that the On the basis of EPI suite, ECOSAR version 1.1, the LC50 value for short term toxicity to aquatic algae was predicted to be 1176.47 mg/l for Sodium phenylacetate in 96 hrs. Based on the EC50 value, it can be concluded that the substance Sodium phenylacetate is not toxic to aquatic environment .
The above predicted data is supported by the exeprimental data of structurally similar read across benzyl butyrate (CAS: 103-37-7) from UERL LAB. suggests that the effect of test item Benzyl butyrate, CAS No. 103-37-7 was studied on the growth of fresh water green algaChlorella 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. Based on this value it can be concluded that the substance Benzyl butyrate is considered to be non-toxic to aquatic environment .
Another experimental study for the read across benzyl acetate (CAS: 140-11-4) from Food and Chemical Toxicology (2015), suggests that
A 72 h algae inhibition test was conducted according to theOECD 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 EC50 value, it can be concluded that the substance Benzyl acetatecan be considered as non-toxic to aquatic organisms.
Thus based on the effect concentrations which is in the range 100.88 mg/l to1176.47 mg/lgive the conclusion that test substancesodium 2-phenylacetate (CAS: 114-70-5)is likely to be non-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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