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EC number: 203-008-4 | CAS number: 102-16-9
- 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
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: screening tests
- 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:
- The supporting QMRF report has been attached
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
- Principles of method if other than guideline:
- The data is predicted using the OECD QSAR toolbox version 3.3 with logKow as the primary descriptor.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): Benzyl phenylacetate
- Molecular formula (if other than submission substance): C15H14O2
- Molecular weight (if other than submission substance): 226.2736 g/mol
- Smiles notation (if other than submission substance):c1(CC(OCc2ccccc2)=O)ccccc1
- InChI:1S/C15H14O2/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2
- Substance type: Organic
- Physical state: Liquid - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Microorganisms
- Duration of test (contact time):
- 28 d
- Parameter followed for biodegradation estimation:
- other: BOD
- Key result
- Parameter:
- other: % degradation (BOD)
- Value:
- 21.833
- Sampling time:
- 28 d
- Remarks on result:
- other: Other details not known
- Details on results:
- Test substance undergoes 21.83% degradation by BOD in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- inherently biodegradable
- Conclusions:
- The test chemical Benzyl phenylacetate was estimated to be inherently biodegradable in water.
- Executive summary:
Biodegradability of Benzyl phenylacetate (CAS no. 102 -16 -9) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor (2017). Test substance undergoes 21.83% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical Benzyl phenylacetate was estimated to be inherently biodegradable in water.
Reference
The
prediction was based on dataset comprised from the following
descriptors: BOD
Estimation method: Takes average value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
(((("a"
or "b" or "c" or "d" or "e" )
and "f" )
and "g" )
and ("h"
and "i" )
)
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 Aryl AND Benzyl AND Carboxylic
acid ester by Organic Functional groups
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aryl AND Benzyl AND Carboxylic
acid ester AND Overlapping groups by Organic Functional groups (nested)
Domain
logical expression index: "d"
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 Ester, aliphatic attach [-C(=O)O] AND Miscellaneous
sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic
functional groups (US EPA)
Domain
logical expression index: "e"
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: "f"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 5) ONLY
Domain
logical expression index: "g"
Similarity
boundary:Target:
O=C(Cc1ccccc1)OCc1ccccc1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "h"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 212
Da
Domain
logical expression index: "i"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 580
Da
Description of key information
Biodegradability of Benzyl phenylacetate (CAS no. 102 -16 -9) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor (2017). Test substance undergoes 21.83% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical Benzyl phenylacetate was estimated to be inherently biodegradable in water.
Key value for chemical safety assessment
- Biodegradation in water:
- inherently biodegradable
Additional information
Predicted data for the test compound Benzyl phenylacetate (CAS no. 102-16-9) and the experimental study for its closest structurally similar read across substance with logKow as the primary descriptor were reviewed for the biodegradation end point which are summarized as below:
In a prediction done by SSS (2017) using QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical Benzyl phenylacetate (CAS no. 102-16-9) was estimated.Test substance undergoes 21.83% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Benzyl phenylacetate was estimated to be inherently biodegradable in water.
In a supporting study (UERL study report, Sustainability Support Services (Europe) AB, 2015) of read across substance Phenethyl Phenylacetate (CAS no. 102-20-5), 28-days Manometric respirometry test following the OECD guideline 301F to determine consumption of oxygen (O2) and thereby % degradation during the test period was conducted for evaluating the biodegradability of read across substance Phenethyl Phenylacetate. The test system included control, test substance and reference substance. The concentration of test and reference substance (sodium acetate) chosen for the study were 100 mg/l & 100 mg/l, respectively while that of inoculum was 10 ml/l. ThOD (Theoretical oxygen demand) of test and reference substance was determined by calculation. % Degradation was calculated using the values of BOD and ThOD for test substance and reference substance. The BOD28 value of Phenethyl Phenylacetate (CAS No.102-20-5) was observed to be 0.814 mgO2/mg. ThOD was calculated as 2.53 mgO2/mg. Accordingly, the % degradation of the test substance after 28 days of incubation at 20 ± 1°C according to manometric respirometry test was determined to be 32.17 %. Based on the results, the test substance, under the test conditions, was considered to be inherently biodegradable at 20 ± 1°C over a period of 28 days.
On the basis of above results for target chemicalBenzyl phenylacetate (from OECD QSAR toolbox version 3.3, 2017) and for its read across substance (UERL study report, Sustainability Support Services (Europe) AB, 2015), it can be concluded that the test substance Benzyl phenylacetate can be expected to be inherently biodegradable in nature.
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