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EC number: 225-895-7 | CAS number: 5137-52-0
- 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
Acute oral toxicity
LD50 was estimated to be 3874mg/kg bw, when male and female Spartan rats were exposed with pentyl 2-phenylacetate (5137-52-0) orally.
Acute inhalation toxicity:
Reactive Orange 013 has very low vapor pressure (0.0029852451 mm Hg), so the potential for the generation of inhalable vapours is very low. Also the normal conditions of use of this substance will not result in aerosols, particles or droplets of an inhalable size, so exposure to humans via the inhalatory route will be highly unlikely and therefore this end point for acute inhalation toxicity was considered for waiver.
Acute dermal toxicity
LD50 was estimated to be 3178 mg/kg bw, when male and female New Zealand White rabbits were exposed with pentyl 2-phenylacetate (5137-52-0) by dermal application.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- 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 v3.4 and the QMRF report has been attached.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: As mentioned below
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.4, 2017
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- yes
- Specific details on test material used for the study:
- - Name of the test material: pentyl 2-phenylacetate
- IUPAC name: pentyl 2-phenylacetate
- Molecular formula: C13H18O2
- Molecular weight: 206.283 g/mol
- Substance type: Organic
- Smiles: C(=O)(Cc1ccccc1)OCCCCC
- Physical State: Liquid - Species:
- rat
- Strain:
- other: Spartan
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- oral: gavage
- Vehicle:
- corn oil
- Details on oral exposure:
- No data available
- Doses:
- 3874 mg/kg bw
- No. of animals per sex per dose:
- 5
- Control animals:
- not specified
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 3 874 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality was observed
- Mortality:
- 50% mortality was observed
- Clinical signs:
- other: No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- other: Not classified
- Conclusions:
- LD50 was estimated to be 3874mg/kg bw, when male and female Spartan rats were exposed with pentyl 2-phenylacetate (5137-52-0) orally.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimatedpentyl 2-phenylacetate (5137-52-0).The LD50 was estimated to be 3874mg/kg bw when male and female Spartan rats were exposed with pentyl 2-phenylacetate (5137-52-0) orally.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
((((((((("a"
and ("b"
and (
not "c")
)
)
and ("d"
and (
not "e")
)
)
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and "j" )
and ("k"
and (
not "l")
)
)
and "m" )
and "n" )
and ("o"
and "p" )
)
Domain
logical expression index: "a"
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: "b"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "c"
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
Non-covalent interaction OR Non-covalent interaction >> DNA
intercalation OR Non-covalent interaction >> DNA intercalation >> DNA
Intercalators with Carboxamide and Aminoalkylamine Side Chain OR
Non-covalent interaction >> DNA intercalation >> Organic Azides OR
Radical OR Radical >> Generation of ROS by glutathione depletion
(indirect) OR Radical >> Generation of ROS by glutathione depletion
(indirect) >> Haloalkanes Containing Heteroatom OR Radical >> Radical
mechanism by ROS formation OR Radical >> Radical mechanism by ROS
formation >> Organic Azides 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) >> Nitro Azoarenes OR Radical >>
Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other
Active Groups OR Radical >> Radical mechanism via ROS formation
(indirect) >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR
Radical >> Radical mechanism via ROS formation (indirect) >>
p-Substituted Mononitrobenzenes 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 nitrene formation OR SN1 >> Nucleophilic attack after
nitrene formation >> Organic Azides OR SN1 >> Nucleophilic attack after
nitrenium ion formation OR SN1 >> Nucleophilic attack after 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
>> Nitro Azoarenes OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation >> Nitroarenes with Other Active Groups OR SN1
>> Nucleophilic attack after reduction and nitrenium ion formation >>
Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
p-Substituted Mononitrobenzenes OR SN1 >> Nucleophilic substitution
after carbenium ion formation OR SN1 >> Nucleophilic substitution after
carbenium ion formation >> Monohaloalkanes OR SN2 OR SN2 >> Acylation OR
SN2 >> Acylation >> Specific Acetate Esters 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 by epoxide metabolically
formed after E2 reaction OR SN2 >> Alkylation by epoxide metabolically
formed after E2 reaction >> Monohaloalkanes OR SN2 >> Alkylation, direct
acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides
and related >> Epoxides and Aziridines OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom >> Haloalkanes Containing
Heteroatom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon
atom >> Monohaloalkanes 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 >> Nucleophilic
substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at
sp3 Carbon atom >> Haloalkanes Containing Heteroatom 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.1.4
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "e"
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, OH group OR Very strong
binder, OH group OR Weak binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "g"
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 >> Acetates OR Acylation >> Isocyanates and
Related Chemicals OR Acylation >> Isocyanates and Related Chemicals >>
Isocyanates OR SN2 OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >>
SN2 reaction at sp3 carbon atom >> Alkyl diazo OR SN2 >> SN2 reaction at
sp3 carbon atom >> Allyl acetates and related chemicals by Protein
binding by OECD
Domain
logical expression index: "h"
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
by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "i"
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 Group All
log Kow > 9 OR Group All Melting Point > 200 C OR Group C Aqueous
Solubility < 0.0001 g/L OR Group C Melting Point > 55 C OR Group C
Molecular Weight > 350 g/mol OR Group C Vapour Pressure < 0.0001 Pa OR
Group CHal log Kow > 4.5 OR Group CHal Melting Point > 65 C OR Group
CHal Molecular Weight > 280 g/mol 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 CNHal Aqueous Solubility < 0.1 g/L OR Group CNHal log
Kow > 3.8 OR Group CNHal Molecular Weight > 370 g/mol 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: "j"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "k"
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: "l"
Referential
boundary: The
target chemical should be classified as Alkylarylether OR Ether by
Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "m"
Similarity
boundary:Target:
CCCCCOC(=O)Cc1ccccc1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "n"
Similarity
boundary:Target:
CCCCCOC(=O)Cc1ccccc1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 3.3
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.61
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 3 874 mg/kg bw
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.4 (2017)
Acute toxicity: via inhalation route
Link to relevant study records
- Endpoint:
- acute toxicity: inhalation
- Data waiving:
- other justification
- Justification for data waiving:
- other:
Reference
Endpoint conclusion
- Quality of whole database:
- Waiver
Acute toxicity: via dermal route
Link to relevant study records
- Endpoint:
- acute toxicity: dermal
- 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 v3.4 and the QMRF report has been attached.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: As mentioned below
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.4, 2017
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- yes
- Specific details on test material used for the study:
- - Name of the test material: pentyl 2-phenylacetate
- IUPAC name: pentyl 2-phenylacetate
- Molecular formula: C13H18O2
- Molecular weight: 206.283 g/mol
- Substance type: Organic
- Smiles: C(=O)(Cc1ccccc1)OCCCCC
- Physical State: Liquid - Species:
- rabbit
- Strain:
- New Zealand White
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data available
- Type of coverage:
- not specified
- Vehicle:
- unchanged (no vehicle)
- Details on dermal exposure:
- No data available
- Duration of exposure:
- No data available
- Doses:
- 3178mg/kg bw
- No. of animals per sex per dose:
- Total:10
male :5
Female: 5 - Control animals:
- not specified
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 3 178 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality was observed
- Mortality:
- 50% mortality was observed
- Clinical signs:
- other: No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- other: not classified
- Conclusions:
- LD50 was estimated to be 3178 mg/kg bw, when male and female New Zealand White rabbits were exposed with pentyl 2-phenylacetate (5137-52-0) by dermal application.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated pentyl 2-phenylacetate (5137-52-0). The LD50 was estimated to be 3178mg/kg bw when male and female New Zealand White rabbits were exposed with pentyl 2-phenylacetate (5137-52-0) by dermal application.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((("a"
and ("b"
and (
not "c")
)
)
and ("d"
and (
not "e")
)
)
and "f" )
and ("g"
and (
not "h")
)
)
and "i" )
and ("j"
and "k" )
)
Domain
logical expression index: "a"
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: "b"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as AN2 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 Radical OR Radical >> Radical mechanism via
ROS formation (indirect) OR Radical >> Radical mechanism via ROS
formation (indirect) >> Geminal Polyhaloalkane Derivatives OR SN1 OR SN1
>> Nucleophilic attack after carbenium ion formation OR SN1 >>
Nucleophilic attack after carbenium ion formation >> Specific Acetate
Esters OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific
Acetate Esters 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 >>
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 by
DNA binding by OASIS v.1.4
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Strong binder, OH group by Estrogen
Receptor Binding
Domain
logical expression index: "f"
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: "g"
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
by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Group C Melting Point > 55 C OR
Group C Vapour Pressure < 0.0001 Pa by Skin irritation/corrosion
Exclusion rules by BfR
Domain
logical expression index: "i"
Similarity
boundary:Target:
CCCCCOC(=O)Cc1ccccc1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "j"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.08
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.46
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 3 178 mg/kg bw
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.4 (2017)
Additional information
Acute oral toxicity
In different studies, pentyl 2-phenylacetate (5137-52-0) has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats sodium 2 pentyl 2-phenylacetate (5137-52-0)The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated pentyl 2-phenylacetate (5137-52-0).The LD50 was estimated to be 3874mg/kg bw when male and female Spartan rats were exposed with pentyl 2-phenylacetate (5137-52-0) orally.
In another experimental study given by D.L.J Opydke (Food and Chemical Toxicology Volume (issue)/page/year: 21, 657, 1983) on structurally similar read across substanceButyl phenyl acetate(122-43-0). In Acute Oral toxicity test, Butyl phenylacetate (122-43-0) was administered orally to rodent rat, at dose concentration of >5000mg/kg, No mortality was observed. Hence, LD50 was considered to be >5000mg/kg bw.When rats were treated with Butyl phenylacetate orally.
In another experimental study given by T.B.Adams, S.M. Cohen et.al(Food and Chemical Toxicology 43 (2005) 1179–1206) on structurally similar read across substancephenethyl butyrate (103-52-6). In acute oral toxicity study, rats were treated with phenethyl butyrate (103-52-6) in the concentration of 4857.6 mg/kg bw orally.50 % mortality was observed in treated rats. Therefore, LD50 was considered to be 4857.6mg/kg bw.When rat were treated with phenethyl butyrate orally.
Thus, based on the above studies and predictions on pentyl 2 -phenylacetate (5137-52-0) and its read across substances, it can be concluded that LD50 value is 3874 mg/kg bw. Thus, comparing this value with the criteria of CLP pentyl 2-phenylacetate (5137-52-0) can be “Not classified” for acute oral toxicity.
Acute inhalation toxicity:
Reactive Orange 013 has very low vapor pressure (0.0029852451 mm Hg), so the potential for the generation of inhalable vapours is very low. Also the normal conditions of use of this substance will not result in aerosols, particles or droplets of an inhalable size, so exposure to humans via the inhalatory route will be highly unlikely and therefore this end point for acute inhalation toxicity was considered for waiver.
Acute dermal toxicity
In different studies,pentyl 2-phenylacetate (5137-52-0)has been investigated for acute dermal toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rabbits forpentyl 2-phenylacetate.The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated pentyl 2-phenylacetate (5137-52-0). The LD50 was estimated to be 3178mg/kg bw when male and female New Zealand White rabbits were exposed with pentyl 2-phenylacetate (5137-52-0) by dermal application.
In another experimental study given byD.L.J Opydke (Food and Chemical Toxicology Volume (issue)/page/year: 21, 657, 1983 )on structurally similar read across substance Butyl phenylacetate(122-43-0). In Acute Dermal toxicity test, Butyl phenylacetate(122-43-0) was administered onto the skin of rodent rat, at dose concentration of >5000mg/kg, No mortality was observed. Hence, LD50 was considered to be >5000mg/kg bw.When rabbits were treated with Butyl phenylacetate by dermal application.
Also it is further supported by experimental study given D. Belsito et.al( Food and Chemical Toxicology 50 (2012) S269–S313) on structurally similar read across substancePhenethyl butyrate (103-52-6), In acute dermal toxicity study, 4 rabbits were treated with Phenethyl butyrate (103-52-6) in the concentration of 5 ml/kg orally. No mortality was observed in treated rabbits at 5000 mg/kg bw. Therefore, LD50 was considered to be > 5000 mg/ kg bw when rabbits were treated with Phenethyl butyrate by dermal application.
Thus, based on the above studies and predictions onpentyl 2-phenylacetate (5137-52-0)and its read across substances, it can be concluded that LD50 value is 3178 mg/kg bw. Thus, comparing this value with the criteria of CLP pentyl 2-phenylacetate (5137-52-0)can be “Not classified” for acute dermal toxicity.
Justification for classification or non-classification
Thus, based on the above studies and predictions onpentyl 2-phenylacetate (5137-52-0)and its read across substances, it can be concluded that LD50 value is 3874mg/kg bw by oral route and 3178 mg/kg bw by dermal route. Thus, comparing this value with the criteria of pentyl 2-phenylacetate (5137-52-0)can be “Not classified” for acute toxicity. For Acute inhalation toxicity wavier was added so, not possible to classify.
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