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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
Short-term toxicity to fish
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to fish
- 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 predicted using OECD QSAR toolbox version 3.3 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction was done by using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- 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 - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Danio rerio (previous name: Brachydanio rerio)
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 96 h
- Duration:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- 24.508 mg/L
- Conc. based on:
- test mat.
- Basis for effect:
- mortality (fish)
- Remarks on result:
- other: No other detailes available
- Sublethal observations / clinical signs:
The prediction was based on dataset comprised from the following descriptors: LC50
Estimation method: Takes average value from the 7 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 ( not "j") ) ) and "k" ) and "l" ) and ("m" and "n" ) )
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 Michael addition AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes by DNA binding by OECD
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 Esters by Aquatic toxicity classification by ECOSAR
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 >> Quinones 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 >> Haloalkane Derivatives with Labile Halogen OR AN2 >> Thioacylation via nucleophilic addition after cysteine-mediated thioketene formation OR AN2 >> Thioacylation via nucleophilic addition after cysteine-mediated thioketene formation >> Haloalkenes with Electron-Withdrawing Groups OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide Side Chain OR Non-covalent interaction >> DNA intercalation >> Quinones OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Quinones 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 OR SN2 >> Acylation involving a leaving group >> Haloalkane Derivatives with Labile Halogen OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Haloalkenes with Electron-Withdrawing Groups OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Haloalkane Derivatives with Labile Halogen OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Sulfonates and Sulfates OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters by DNA binding by OASIS v.1.3
Domain logical expression index: "g"
Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.3
Domain logical expression index: "h"
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 >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR Acylation >> Ring opening acylation OR Acylation >> Ring opening acylation >> Active cyclic agents OR Michael Addition OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group >> alpha,beta-Carbonyl compounds with polarized double bonds OR Nucleophilic addition OR Nucleophilic addition >> Addition to carbon-hetero double bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones OR Schiff base formation OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes OR SN2 OR SN2 >> Nucleophilic substitution at sp3 carbon atom OR SN2 >> Nucleophilic substitution at sp3 carbon atom >> Alkyl halides OR SN2 >> Nucleophilic substitution at sp3 carbon atom >> alpha-Activated haloalkanes 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 by Protein binding by OASIS v1.3
Domain logical expression index: "i"
Referential boundary: The target chemical should be classified as Not possible to classify according to these rules (GSH) by Protein binding potency
Domain logical expression index: "j"
Referential boundary: The target chemical should be classified as Highly reactive (GSH) OR Highly reactive (GSH) >> Miscellaneous Alkyl 2-halo alkenoates (SN2) by Protein binding potency
Domain logical expression index: "k"
Referential boundary: The target chemical should be classified as Low (Class I) by Toxic hazard classification by Cramer (original) ONLY
Domain logical expression index: "l"
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: "m"
Parametric boundary:The target chemical should have a value of log Kow which is >= 0.225
Domain logical expression index: "n"
Parametric boundary:The target chemical should have a value of log Kow which is <= 5.48
- Validity criteria fulfilled:
- not specified
- Conclusions:
- LC 50 value of test chemical pentyl 2-phenylacetate was estimated to be 24.50 mg/L when test chemical was exposed to Danio rerio for 96 hrs.
- Executive summary:
Short term toxicity of test chemical pentyl 2-phenylacetate (CAS no. 5137 -52 -0) was estimated by using OECD QSAR tool box v3.3 with log Kow as primary descriptor and considering the seven closest read across substances. When test chemical was exposed for 96 hrs on Danio rerio fish, LC50 value was estimated to be 24.50 mg/L.
This LC50 value indicates that the substance is likely to be hazardous to aquatic invertebrates and can be classified as aquatic chronic 3 category as per the CLP criteria. But as the chemical was readily biodegradable in water thus it can be concluded that the chemical was nontoxic and not classified as toxic asper the CLP classification criteria.
Reference
Description of key information
Short term toxicity to fish:
Short term toxicity of test chemicalpentyl 2-phenylacetate(CAS no. 5137 -52 -0) was estimated by using OECD QSAR tool box v3.3 with log Kow as primary descriptor and considering the seven closest read across substances. When test chemical was exposed for 96 hrs on Danio rerio fish, LC50 value was estimated to be 24.50 mg/L.
This LC50 value indicates that the substance is likely to be hazardous to aquatic invertebrates and can be classified as aquatic chronic 3 category as per the CLP criteria. But as the chemical was readily biodegradable in water thus it can be concluded that the chemical was nontoxic and not classified as toxic asper the CLP classification criteria.
Key value for chemical safety assessment
Fresh water fish
Fresh water fish
- Effect concentration:
- 24.5 mg/L
Additional information
Short term toxicity to fish:
Short term toxicity of test chemical pentyl 2-phenylacetate (CAS no. 5137 -52 -0) was estimated by using OECD QSAR tool box v3.3 with log Kow as primary descriptor and considering the seven closest read across substances. When test chemical was exposed for 96 hrs on Danio rerio fish, LC50 value was estimated to be 24.50 mg/L.
This LC50 value indicates that the substance is likely to be hazardous to aquatic invertebrates and can be classified as aquatic chronic 3 category as per the CLP criteria. But as the chemical was readily biodegradable in water thus it can be concluded that the chemical was nontoxic and not classified as toxic asper the CLP classification criteria.
The above prediction was supported by experimental data conducted by Sustainability Support Services (Europe) AB (UERL) for the structurally similar read across substance Benzyl Propionate (5137-52-0).
Fish Acute Toxicity test according to OECD Guideline 203 was conducted for Benzyl Propionate. The nominal concentration selected for the experiment were and test fish were exposed to 6.25 mg/L, 12.5 mg/L, 25 mg/L, 50 mg/L & 100 mg/L concentrations for 96 hours. The median lethal concentration (LC50) for Benzyl Propionate on Danio rerio in a 96 hours study on the basis of mortality effect was found to be >12.5 mg/L. Thus, on the basis
of this LC50 value and according to CLP criteria for aquatic classification of the substance, it is concluded
that the substance, is classified under aquatic chronic 3 category Benzyl Propionate (CAS No. 122 -63 -4) exhibits short term toxicityto fish.LC0 (96 hours) (highest loading at which no mortality was observed) = 12.5 mg/L LC50 (96 hours) Experimental = >12.5 mg/L
This LC50 value indicates that the substance is likely to be hazardous to aquatic invertebrates and can be classified as aquatic chronic 3 category as per the CLP criteria. But as the chemical was readily biodegradable in water thus it can be concluded that the chemical was nontoxic and not classified as toxic asper the CLP classification criteria.
The above experimental report was further supported by experimental result summarized In experimental study from peer reviewed journal (U.S.Fish.Wildl.Serv., Sp.Sci.Rep.- Fish.No.471, Washington, D.C.: 124 p., 1963)Short term toxicity study to Cyprinus carpio was carried out for 44 hrs.
Test was performed under flow through conditions.After exposure of test animal to different dose conc. i.e, at 68, 130 and 146 mg/l of test chemical benzyl acetate, no effects were observed on the test animal. Thus, the NOEC value was consider to be 146 mg/l respectively.
On the basis of estimation by using OECD QSAR tool box v3.3 with log Kow as primary descriptor and considering the seven closest read across substances and the experimental data summarized for structurally similar read across substance, pentyl 2-phenylacetate (CAS no. 5137 -52 -0) can be concluded that the chemical was nontoxic and not classified as toxic asper the CLP classification criteria.
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