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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
Toxicity to microorganisms
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to microorganisms
- 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 3.4 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 v3.4
- 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
- Details on sampling:
- No data available
- Vehicle:
- not specified
- Details on test solutions:
- No data available
- Test organisms (species):
- Tetrahymena pyriformis
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Key result
- Duration:
- 48 h
- Dose descriptor:
- other: IGC50
- Effect conc.:
- 19.586 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Basis for effect:
- other: growth
- Remarks on result:
- other: No other details available
- Validity criteria fulfilled:
- not specified
- Conclusions:
- IGC 50 value of test chemical pentyl 2-phenylacetate was estimated to be 19.58 mg/L when test chemical was exposed to Tetrahymena pyriformis for 48 hrs.
- Executive summary:
Toxicity to microorganisms of target chemical pentyl 2-phenylacetate was estimated by using OECD QSAR tool box v3.4 using Log kow as primary descriptor
and considering five closest read across substances. IGC50 value of target chemical pentyl 2-phenylacetate was estimated to be 19.58 mg/L when
exposed to Tetrahymena pyriformis for 48 hrs.
Reference
The
prediction was based on dataset comprised from the following
descriptors: IGC50
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 (
not "j")
)
)
and ("k"
and (
not "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.1.4
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 and Trihydroxybenzenes OR AN2 >> Michael-type
conjugate addition to activated alkene derivatives OR AN2 >>
Michael-type conjugate addition to activated alkene derivatives >>
Alpha-Beta Conjugated Alkene Derivatives with Geminal
Electron-Withdrawing Groups 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 >> Haloalkane Derivatives with Labile Halogen OR
Non-covalent interaction OR Non-covalent interaction >> DNA
intercalation OR Non-covalent interaction >> DNA intercalation >>
Coumarins OR Non-covalent interaction >> DNA intercalation >> Quinones
and Trihydroxybenzenes OR Radical OR Radical >> Radical mechanism via
ROS formation (indirect) OR Radical >> Radical mechanism via ROS
formation (indirect) >> Coumarins OR Radical >> Radical mechanism via
ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives OR
Radical >> Radical mechanism via ROS formation (indirect) >>
p-Substituted Mononitrobenzenes OR Radical >> Radical mechanism via ROS
formation (indirect) >> Quinones and Trihydroxybenzenes OR Radical >>
Radical mechanism via ROS formation (indirect) >> Single-Ring
Substituted Primary Aromatic Amines 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 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 >> p-Substituted Mononitrobenzenes 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 >>
Acylation involving a leaving group after metabolic activation OR SN2 >>
Acylation involving a leaving group after metabolic activation >>
Geminal Polyhaloalkane Derivatives 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 >> Direct acting epoxides formed after metabolic
activation OR SN2 >> Direct acting epoxides formed after metabolic
activation >> Coumarins 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: "g"
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: "h"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> P450
Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >>
P450 Mediated Activation to Isocyanates or Isothiocyanates >>
Benzylamines-Acylation OR Michael addition >> P450 Mediated Activation
to Quinones and Quinone-type Chemicals >> Hydroquinones OR Michael
addition >> Polarised Alkenes-Michael addition OR Michael addition >>
Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR
No alert found OR Schiff base formers OR Schiff base formers >>
Chemicals Activated by P450 to Mono-aldehydes OR Schiff base formers >>
Chemicals Activated by P450 to Mono-aldehydes >> Benzylamines-Schiff
base OR Schiff base formers >> Direct Acting Schiff Base Formers OR
Schiff base formers >> Direct Acting Schiff Base Formers >> Mono
aldehydes OR SN1 OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion
Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation
OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >>
Nitrenium Ion formation >> Secondary aromatic amine OR SN2 OR SN2 >> SN2
at an sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic
halides by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Moderate binder, OH grooup OR
Strong binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "k"
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 Linear C4 terminal chain [CCC-CH3] AND Methyl
[-CH3] AND Unsubstituted phenyl group (C6H5-) by Bioaccumulation -
metabolism alerts
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Aliphatic alcohol [-OH] OR
Aliphatic amine [-NH2 or -NH-] OR Aromatic-CH OR Aromatic-CH3 OR
Carbon with 4 single bonds & no hydrogens OR -CH- [linear] OR Cyanide
/ Nitriles [-C#N] OR Pyridine ring OR Sulfonic acid / salt -> aromatic
attach by Bioaccumulation - metabolism alerts
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.08
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.5
Description of key information
Toxicity to microorganisms:
Toxicity to microorganisms of target chemical pentyl 2-phenylacetate was estimated by using OECD QSAR tool box v3.4 using Log kow as primary descriptor
and considering five closest read across substances. IGC50 value of target chemical pentyl 2-phenylacetate was estimated to be 19.58 mg/L when
exposed to Tetrahymena pyriformis for 48 hrs.
Key value for chemical safety assessment
- EC50 for microorganisms:
- 19.58 mg/L
Additional information
Toxicity to microorganisms:
Toxicity to microorganisms of target chemical pentyl 2-phenylacetate was estimated by using OECD QSAR tool box v3.4 using Log kow as primary descriptor and considering five closest read across substances. IGC50 value of target chemical pentyl 2-phenylacetate was estimated to be 19.58 mg/L when exposed to Tetrahymena pyriformis for 48 hrs.
The above prediction was supported by experimental result summarized in Toxicology methods; Vol. 7, No. 4; Pages 289-309; 1997 for structurally similar read across substance Methyl phenylacetate (101-41-7)
A short-term, static protocol using the common freshwater ciliate Tetrahymena pyriformis (strain GL-C) was reported. The 50% impairment growth concentration (IGC 50) is the endpoint of choice. Cultures were reared in 50 mL of a semi defined medium in 250-mL Erlenmeyer flasks. Definitive test replicates consisted of a minimum of 5 different concentrations of each test material. Duplicate flasks were inoculated to an initial density of 2500 cells/ mL with log-growth phase ciliates. Following 40 h of incubation at 27 deg C, population density was measured spectrophotometrically and 50% effect levels were determined.
The impairment growth concentration (IGC50) of Methyl phenylacetate in microorganism [Tetrahymena pyriformis] in a 48 hr study on the basis of growth inhibition effect using a short-term, static protocol was observed to be 377 mg/L.
The above experimental data was further supported by experimental result summarized in J. Soc. Cosmet. Chem. Jpn, 27 (3) 227-241 (1993) for the structurally similar read across substance Benzyl isobutyrate (103-28-6)
Muller Hinton agar medium in culture dishes (35*10mm) was used for the measurement of MIC. Various concentrations of fragrance materials were prepared in ethyl alcohol or DMSO depending on the solubility of the materials. The bacteria tested were pre-propagated with sensitivity test broth of NISSUI using shaking culture. The incubated mediums were diluted by 0.75% physiological saline to the microbial concentration of 106CFU/ml. In the Muller Hinton agar medium containing fragrance material, 0.1ml of diluted culture solution was inoculated. MIC was determined as the concentration where no growth was observed after 24hrs at 37°C.
The Minimum Inhibitory Concentration of Arthrobacter sp.,Corynebacterium minutissimum (CM) ,Staphylococ cus aureus (IAM-1011, (SA)) ,Staphylococcus epidermidis var. (SE),Escherichia coli (ATCC 11775, (EC)) was found to be 2000 mg/l (inoculum 105CFU/plate) after 24 hours exposure to benzyl isobutyrate.
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