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EC number: 203-014-7 | CAS number: 102-22-7
- 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:
- other information
- 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:
- according to guideline
- Guideline:
- OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
- Principles of method if other than guideline:
- The prediction was done by using OECD QSAR tool box v.3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- Name of the test chemical: (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate
Common Name: Geranyl phenylacetate
Molecular formula: C18H24O2
Molecular weight: 272.3856 g/mol
Smiles Notation: c1(CC(OC\C=C(\CC\C=C(\C)C)C)=O)ccccc1
InChI: 1S/C18H24O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-12H,7,9,13-14H2,1-3H3/b16-12+
Substance Type: Organic
Physical State: Liquid (colorless) - 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: BOD
- Value:
- 16
- Sampling time:
- 28 d
- Remarks on result:
- other: other details not available
- Details on results:
- The test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate undergoes 16 % biodegradation in 28 days by taking BOD as parameter.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- The test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate undergoes 16 % biodegradation by taking BOD as parameter and microorganisms as inoculum in 28 days. Therefore it is concluded that test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is not readily biodegradable.
- Executive summary:
Biodegradability of test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. The test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate undergoes 16 % biodegradation by taking BOD as parameter and microorganisms as inoculum in 28 days. Therefore it is concluded that test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is not readily biodegradable.
Reference
The
prediction was based on dataset comprised from the following
descriptors: BOD
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 "f" )
and "g" )
and "h" )
and "i" )
and "j" )
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and "o" )
and ("p"
and (
not "q")
)
)
and "r" )
and ("s"
and "t" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Esters (Chronic 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 SN2 AND SN2 >> SN2 reaction at
sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Allyl
acetates and related chemicals by Protein binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Esters AND Vinyl/Allyl Esters by
Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as days - weeks by Biodeg primary
(Biowin 4) ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Not calculated by Biodeg BioHC
half-life (Biowin) ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Biodegrades Fast by Biodeg
probability (Biowin 1) ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Biodegrades Fast by Biodeg
probability (Biowin 2) ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 5) ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 7) ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Radical OR Radical >> Radical
mechanism by ROS formation (indirect) or direct radical attack on DNA OR
Radical >> Radical mechanism by ROS formation (indirect) or direct
radical attack on DNA >> Organic Peroxy Compounds by DNA binding by
OASIS v.1.4
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "n"
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: "o"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "r"
Similarity
boundary:Target:
CC(C)=CCCC(C)=CCOC(=O)Cc1ccccc1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 188
Da
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 353
Da
Description of key information
Biodegradability of test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. The test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate undergoes 16 % biodegradation by taking BOD as parameter and microorganisms as inoculum in 28 days. Therefore it is concluded that test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is not readily biodegradable.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
Predicted data for target compound (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS no. 102-22-7) and supporting weight of evidence studies for its closest read across chemicals with log Kow as a primary descriptor were reviewed for the biodegradation endpoint which are summarized as below.
Biodegradability of test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS no.102-22-7) is predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. The test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate undergoes 16 % biodegradation by taking BOD as parameter and microorganisms as inoculums in 28 days. Therefore it is concluded that test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is not readily biodegradable.
Another prediction done by using Estimation Programs Interface Suite (EPI suite, 2017) to estimate the biodegradation potential of the test compound (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS no.102-22-7) in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is expected to be not readily biodegradable.
In a supporting weight of evidence study from authoritative database ( J Check, 2017) the Biodegradation experiment was carried out for read across chemical eth(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate (CAS no.10453-86-8) by taking activated sludge as inoculums at 30 mg/L concentration for 28 days. Biodegradation was analyzed by using two parameters namely BOD and HPLC. The initial concentration of read across chemical was 100 mg/L. After 28 days of incubation percent biodegradation of read across chemical eth(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate was observed to be 0.0 % by BOD parameter 1.0 % by HPLC parameter.Therefore it is concluded that read across chemical eth(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate is not readily biodegradable.
In another supporting weight of evidence study from same source as mentioned above (J check, 2017) of read across chemical 1,1'-[oxybis(methylene)]dibenzene (CAS no.103-50-4) biodegradation experiment was carried out by taking activated sludge as inoculums at 30 mg/L concentration. Biodegradation was analyzed by using two parameters that are BOD and HPLC. The initial concentration of read across chemical was 100 mg/L and study design was of standard type. After 14 days of incubation the read across chemical 1,1'-[oxybis(methylene)]dibenzene undergoes 0.0 % degradation by considering BOD as parameter and 7.0 % degradation by considering HPLC as parameter. Thus based on percent biodegradability it is concluded that read across chemical1,1'-[oxybis(methylene)]dibenzene is not readily biodegradable.
On the basis of above results for target chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS no.102-22-7) from ( EPI suite 2017 and OECD QSAR tool box v3.3 2017) and for its read across substances ( from J Check,2017) the target chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate expected to be not readily biodegradable.
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