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EC number: 204-052-7 | CAS number: 114-70-5
- 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:
- according to guideline
- Guideline:
- OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR tool box v.3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name( IUPAC): sodium 2-phenylacetate
- Name of test material (as cited in study report): Sodium phenylacetate
- Molecular formula C8H8O2.Na
- Molecular weight: 158.1313 g/mol
- Smiles notation : c1(ccccc1)CC(=O)[O-].[Na+]
- InChl: 1S/C8H8O2.Na/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1
- 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: BOD
- Value:
- 1
- Sampling time:
- 28 d
- Remarks on result:
- other: other details are not available
- Details on results:
- The test chemical sodium 2-phenylacetate showed only 1 % biodegradation by considering BOD as parameter in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- The test chemical sodium 2-phenylacetate showed 1 % biodegradation by considering BOD as a parameter and microorganism as a inoculum in 28 days. By this value of percent biodegradability this chemical sodium 2- phenylacetate is considered as not readily biodegradable.
- Executive summary:
Biodegradbility of test chemical sodium 2-phenylacetate (CAS no. 114 -70 -5) is predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. The test chemical sodium 2-phenylacetate showed 1% biodegradation by considering BOD as a parameter and microorganism as a inoculumin 28 days. By this value of percent biodegradability this chemical sodium 2- phenylacetate is considered as 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 (
not "i")
)
)
and ("j"
and "k" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aryl OR Carboxylic acid by
Organic Functional groups ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aryl AND Carboxylic acid by
Organic Functional groups (nested)
Domain
logical expression index: "c"
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 Miscellaneous sulfide (=S) or oxide (=O) AND
Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Anion AND Aromatic compound AND
Carbonic acid derivative AND Carboxylic acid derivative AND Carboxylic
acid salt AND Cation by Organic functional groups, Norbert Haider
(checkmol)
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 Does NOT Biodegrade Fast by
Biodeg probability (Biowin 5) ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr AND Group 14 - Carbon C AND Group 16 - Oxygen O by
Chemical elements
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Group 15 - Nitrogen N OR Group
15 - Phosphorus P OR Group 16 - Sulfur S OR Group 17 - Halogens Br OR
Group 17 - Halogens Cl OR Group 17 - Halogens F,Cl,Br,I,At OR Group 2 -
Alkaline Earth Be,Mg,Ca,Sr,Ba,Ra by Chemical elements
Domain
logical expression index: "j"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 146
Da
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 228
Da
Description of key information
Biodegradbility of test chemical sodium 2-phenylacetate ( CAS no. 114 -70 -5) is predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. The test chemical sodium 2-phenylacetate showed 1 % biodegradation by considering BOD as a parameter and microorganism as a inoculumin 28 days. By this value of percent biodegradability this chemical sodium 2- phenylacetate is considered as 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 sodium 2-phenylacetate (CAS no. 114 -70 -5) 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 sodium 2-phenylacetate (CAS no. 114 -70 -5) is predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. The test chemical sodium 2-phenylacetate showed 1 % biodegradation by considering BOD as a parameter and microorganism as a inoculums in 28 days. By this value of percent biodegradability this chemical sodium 2- phenylacetate is considered as not readily biodegradable.
In the Supporting weight of evidence study from authoritative database (J Check, 2017) of read across chemical Sodium 2-(naphthalen-1-yl) acetic acid (CAS no. 86-87-3) biodegradation test was carried out by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analyzed by BOD, TOC and HPLC parameter. The initial concentration of read across chemical was 100 mg/L and study design is of standard type. After 2 weeks (14 days) test chemical 2-(naphthalen-1-yl) acetic acid showed 0% biodegradation BOD parameter, 5 % biodegradation by TOC parameter and 1 % biodegradation by HPLC parameter in 14 days. So it is concluded that this read across chemical is not readily biodegradable.
In another supporting weight of evidence study from same source as mentioned above of read across chemical Benzylbenzene (CAS no. 101-81-5) biodegradation test was carried out by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analysed by using BOD and GC parameters. The initial concentration of read cross chemical was 100 mg/L and study design is of improved type for a volatile substance. After 2 weeks (14 days) read across chemical showed 0% biodegradation by both BOD and GC parameter so it is concluded that this read across chemical is not readily biodegradable
On the basis of above results for target chemical sodium 2-phenylacetate (CAS no. 114 -70 -5) from (OECD QSAR tool box v3.3, 2017) and for its read across substances (from authoritative database J Check) the target chemical sodium 2-phenylacetate can be expected to be not readily biodegradable.
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