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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
Endpoint summary
Administrative data
Description of key information
Skin Irritation:
The dermal irritation potential of sodium 2-phenylacetate was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
Sodium 2-phenylacetate was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated results, sodium 2-phenylacetate can be considered to be not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Eye Irritation:
The ocular irritation potential of sodium 2-phenylacetate was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
Sodium 2-phenylacetate was estimated to be irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, sodium 2-phenylacetate can be considered to be irritating to eyes and can be classified under the category “Category 1” as per CLP regulation.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: in vivo
- 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 v3.3 and the QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- 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: Liquid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or test system and environmental conditions:
- no data available
- Type of coverage:
- semiocclusive
- Preparation of test site:
- shaved
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 0.5g
- Duration of treatment / exposure:
- 4 hours
- Observation period:
- 72 hours
- Number of animals:
- 3
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
- Sodium 2-phenylacetate was estimated to be not irritating to the skin of New Zealand White rabbits.
- Executive summary:
The dermal irritation potential of sodium 2-phenylacetate was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
Sodium 2-phenylacetate was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated results, sodium 2-phenylacetate can be considered to be not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode 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 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 >> Quinoneimines 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 Non-covalent
interaction OR Non-covalent interaction >> DNA intercalation OR
Non-covalent interaction >> DNA intercalation >> DNA Intercalators with
Carboxamide Side Chain 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) >> Nitroarenes with Other
Active Groups OR Radical >> Radical mechanism via ROS formation
(indirect) >> Single-Ring Substituted Primary Aromatic Amines OR Radical
>> ROS formation after GSH depletion (indirect) OR Radical >> ROS
formation after GSH depletion (indirect) >> Quinoneimines OR SN1 OR SN1
>> Nucleophilic attack after carbenium ion formation OR SN1 >>
Nucleophilic attack after carbenium ion formation >> Specific Acetate
Esters OR SN1 >> Nucleophilic attack after diazonium or carbenium ion
formation OR SN1 >> Nucleophilic attack after diazonium or carbenium ion
formation >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic
attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic
attack after metabolic nitrenium ion formation >> Single-Ring
Substituted Primary Aromatic Amines OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Nitroarenes with Other
Active Groups 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 after
metabolic activation OR SN2 >> Acylation involving a leaving group after
metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2 >>
Alkylation, direct acting epoxides and related OR SN2 >> Alkylation,
direct acting epoxides and related >> Epoxides and Aziridines OR SN2 >>
Alkylation, ring opening SN2 reaction OR SN2 >> Alkylation, ring opening
SN2 reaction >> Four- and Five-Membered Lactones OR SN2 >> Direct acting
epoxides formed after metabolic activation OR SN2 >> Direct acting
epoxides formed after metabolic activation >> Quinoline Derivatives OR
SN2 >> Direct acylation involving a leaving group OR SN2 >> Direct
acylation involving a leaving group >> Acyl Halides 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 an activated carbon atom OR SN2 >> SN2 at an activated
carbon atom >> Quinoline Derivatives OR SN2 >> SN2 attack on activated
carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or
Csp2 >> Nitroarenes with Other Active Groups by DNA binding by OASIS
v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Moderate binder, OH grooup OR
Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non
binder, non cyclic structure OR Strong binder, NH2 group OR Strong
binder, OH group OR Weak binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Class 5 (Not possible to
classify according to these rules) by Acute aquatic toxicity
classification by Verhaar (Modified) ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group C Surface Tension > 62 mN/m
AND Group All Melting Point > 200 C AND Group C Melting Point > 55 C AND
Group C Vapour Pressure < 0.0001 Pa by Skin irritation/corrosion
Exclusion rules by BfR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CN Lipid
Solubility < 0.4 g/kg OR (!Undefined)Group CNHal Lipid Solubility < 4
g/kg OR (!Undefined)Group CNHal Lipid Solubility < 400 g/kg OR
(!Undefined)Group CNS Surface Tension > 62 mN/m OR Group All log Kow <
-3.1 OR Group C Aqueous Solubility < 0.0001 g/L OR Group CN Aqueous
Solubility < 0.0001 g/L OR Group CN Aqueous Solubility < 0.1 g/L OR
Group CN log Kow > 4.5 OR Group CN log Kow > 5.5 OR Group CN Melting
Point > 180 C OR Group CN Molecular Weight > 290 g/mol OR Group CN
Vapour Pressure < 0.001 Pa OR Group CNS log Kow < 0.5 OR Group CNS
Melting Point > 120 C OR Group CNS Melting Point > 50 C by Skin
irritation/corrosion Exclusion rules by BfR
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 <= -1.19
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: in vivo
- 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 v3.3 and the QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Predicted data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- 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: Liquid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or tissues and environmental conditions:
- no data available
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 30 mg (Dosage equivalent to 0.1 ml)
- Duration of treatment / exposure:
- single exposure
- Observation period (in vivo):
- 1,24,48,72 hours post instillation
- Duration of post- treatment incubation (in vitro):
- no data available
- Number of animals or in vitro replicates:
- 1
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- positive indication of irritation
- Irritant / corrosive response data:
- Irritation was observed
- Interpretation of results:
- Category 1 (irreversible effects on the eye) based on GHS criteria
- Conclusions:
- Sodium 2-phenylacetate was estimated to be irritating to the eyes of New Zealand White rabbits.
- Executive summary:
The ocular irritation potential of sodium 2-phenylacetate was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
Sodium 2-phenylacetate was estimated to be irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, sodium 2-phenylacetate can be considered to be irritating to eyes and can be classified under the category “Category 1” as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((("a"
or "b" or "c" or "d" )
and "e" )
and "f" )
and ("g"
and (
not "h")
)
)
and "i" )
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and "s" )
)
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 Aryl AND Carboxylic acid by
Organic Functional groups ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Aryl AND Carboxylic acid by
Organic Functional groups (nested)
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Overlapping groups by Organic
Functional groups (nested)
Domain
logical expression index: "i"
Similarity
boundary:Target:
O=C(Cc1ccccc1)O{-}.[Na]{+}
Threshold=100%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Aromatic hydrocarbons (Liver
enzyme induction) Rank C OR Carboxylic acids (Hepatotoxicity) No rank OR
Ethionine (Hepatotoxicity) Alert OR Valproic acid (Hepatotoxicity) Alert
by Repeated dose (HESS)
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group C Surface Tension > 62 mN/m
AND Group All Melting Point > 200 C AND Group C Melting Point > 55 C AND
Group C Vapour Pressure < 0.0001 Pa by Skin irritation/corrosion
Exclusion rules by BfR
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Group All log Kow < -3.1 by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as H-acceptor-path3-H-acceptor by
in vivo mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Acyl halides OR No alert found
by in vivo mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as No alert found by
Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Phtalate (or buthyl) diesters
and monoesters (Nongenotox) OR Structural alert for nongenotoxic
carcinogenicity by Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -2.52
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -0.258
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin Irritation:
In different studies, sodium 2-phenylacetate has been investigated for potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemical and its structurally and functionally similar read across substances, Benzyl propionate [CAS: 122-63-4], Benzyl isovalerate[CAS: 103-38-8] and Benzyl acetate [CAS: 140-11-4]. The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the skin irritation potential was estimated forsodium 2-phenylacetate. Sodium 2 -phenylacetatewas not irritating to the skin ofNew Zealand White rabbits.
Skin irritation effects were estimated by four different models i.e, Battery, Leadscope, SciQSAR and CASE Ultra used within Danish QSAR database for sodium 2-phenylacetate. Based on estimation, no severe skin irritation effects were known when sodium 2-phenylacetate was exposed to rabbit skin.
Both the estimated results are in agreement with each other indicating the possibility of sodium 2-phenyacetate to be not irritating to skin.
These results are supported by the experimental study performed in an OECD GLP laboratory (Sustainability Support Services (Europe) AB has the letter of access) for the structurally and functionally similar read across substance, Benzyl propionate [CAS: 122-63-4]. This study was performed as per OECD guideline No. 404.
Three healthy young adult female rabbits were used for conducting acute dermal irritation study. Body weights were recorded on day 0 (prior to application) and at termination. Rabbits with good intact skin were selected for the study. The hairs of all the rabbits were clipped at contralateral sites, approximately 24 hours prior to treatment. A dose of0.5 ml of test item (as such) was applied to the skin, over an area of approximately 6 x 6 cm clipped of hair on one side of rabbits. The other untreated side was kept as control area and 0.5 ml of distilled water was applied at this site. At the end of 4 hours, the gauze patch was removed and test item application site was wiped with water without altering the integrity of the epidermis. Initially, the test item was applied to the clipped area of skin of one rabbit. The test site was covered with gauze patch. After 4 hours of exposure in Animal No. 1, there was no erythema and oedema observed at 1, 24, 48 and 72 hours observation. Hence the confirmatory test was conducted on additional two rabbits (No. 2 and 3)to confirm the non irritant nature of the test item. In Animals No. 2 and 3 after post patch removal, revealed no erythema and oedema at 1, 24, 48 and 72 hours observation. The patch was removed after 4 hours and rabbits were observed for erythema and oedemaat 1, 24, 48 and 72 hours after patch removal, evaluated and graded as per Draize method. The individual mean score at 24, 48 and 72 hoursfor Animal Nos. 1, 2 and 3 were 0.00, 0.00, 0.00 and 0.00, 0.00, 0.00, for erythema and oedema formation, respectively.
Hence, it was concluded that “Benzyl propionate (CAS No. - 122 -63-4)” was Non-Irritating to the skin of Female New Zealand White rabbits under the experimental conditions tested and Classified as “Category- Not Classified” as per CLP Regulation.
These results are further supported by the experimental study summarized in Food and Cosmetics Toxicology, Vol.12, Pg 829, 1974; for the structurally and functionally similar read across substance, Benzyl isovalerate[CAS: 103-38-8]. Benzyl isovalerate was tested at a concentration of 4 % in petrolatum in a 48-hr closed-patch test in 25 human subjects. Benzyl isovalerate produced no irritation in 25 human subjects.
Hence, Benzyl isovalerate was considered to be not irritating to human skin.
The above results are also supported by the experimental study performed by P. J. Frosch et.al on human volunteers to assess the irritation potential of the structurally and functionally similar read across substance, Benzyl acetate [CAS: 140-11-4]. One hundred patients were patch tested with 1 or 5% benzyl acetate in petrolatum, using Finn Chambers on Scanpor for 2 days. Scoring was done on the day the patch was removed and 1 or 2 days later. A weak positive response was seen in one patient given the 1% concentration. There were no effects in the 5% group.
Therefore, the chemical benzyl acetate was considered to be not-irritating when tested in humans.
Based on the available data for the target and read across substances and applying the weight of evidence approach, sodium 2-phenylacetate can be considered to be not irritating to skin.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Eye Irritation:
In different studies, sodium 2-phenylacetate has been investigated for potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemical and its structurally and functionally similar read across substances, Benzyl acetate [CAS: 140-11-4], 2-phenylethyl acetate [CAS: 103-45-7] and 1,1-dimethyl-2-phenylethyl acetate [CAS: 151-05-3]. The predicted data using the OECD QSAR toolbox has also been compared with the experimental --data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated forsodium 2-phenylacetate. Sodium 2-phenylacetatewas irritating to the eyes ofNew Zealand White rabbits.
This result is supported by the experimental study summarized in Food and Chemical Toxicology 50 (2012) S363–S384; for the structurally and functionally similar read across substance, Benzyl acetate [CAS: 140-11-4]. It was exposed to right eye of 3 albino rabbits for 24 hours using a 0.1-mL aliquot of 3%, 7.5% or 18.7% benzyl acetate in alcohol SDA 39.The left eye of the rabbits served as the control. The observation period was once every 24 h for the first 4 days and at day seven. The eyes were scored according to the Draize scale. Using alcohol SDA 39 as the vehicle, conjunctival irritation was seen in all rabbits and corneal effects in one in three rabbits of each study. By the end of the 10th day the irritation had cleared at 3% and 18.7% but not at 7.5%. Hence, Benzyl acetate can be considered to be irritating to rabbit eyes.
These results were further supported by the experimental study summarized in Food and Chemical Toxicology, 50 (2012), S491–S497; for the structurally and functionally similar read across substance, 2-phenylethyl acetate [CAS: 103-45-7]. 0.1 mL volume of phenethyl acetate (2.5% solution) in ethanol was instilled in the right eyes of 3 albino rabbits. The left eye remained untreated and served as control. The treated eyes were observed for signs of irritation once every 24 h for the first 4 days and at day 7.The eyes were scored according to the Draize scale. Mild corneal opacity was seen in two animals on day 7. Slight irritation of the iris was seen in two rabbits and moderate to severe conjunctivitis was observed in all rabbits.
Hence, phenethyl acetate was irritating to eyes.
The above results are also supported by the experimental study summarized in Food and Chemical Toxicology, 50 (2012) S269–S313; for the structurally and functionally similar read across substance, 1,1-dimethyl-2-phenylethyl acetate [CAS: 151-05-3]. 0.1 ml of α,α-dimethylphenethyl acetate in 1.25% in Ethanol was instilled in the eyes of 3 rabbit eyes. The treated eyes were observed for signs of irritation till 7 days. Severe conjunctival irritation was observed in all the rabbits which got decreased to diffuse vessel injection and slight chemosis by 7thday.
Hence, α,α-dimethylphenethyl acetate was irritating to eyes
Based on the available data for the target and read across substances and applying the weight of evidence approach, sodium 2-phenylacetate can be considered to be irritating to eyes.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Category 2”.
Justification for classification or non-classification
Available studies for sodium 2-phenylacetate indicate that it is not likely to any cause irritation to skin, but it causes eye irritation.
Hence, sodium 2-phenylacetate can be classified under the category “Not Classified” for skin and “Category 2” for eyes as per CLP.
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