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EC number: 240-915-4 | CAS number: 16883-16-2
- 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:
- 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 (IUPAC name): 5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride
- Common name: 5-methyl-3-phenylisoxazole-4-carbonyl chloride
- Molecular formula : C11H8ClNO2
- Molecular weight : 221.642 g/mol
- Smiles notation : c1(ccccc1)c1c(C(=O)Cl)c(on1)C
- InChl : 1S/C11H8ClNO2/c1-7-9(11(12)14)10(13-15-7)8-5-3-2-4-6-8/h2-6H,1H3
- Substance type: Organic
- Physical state: Solid - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Microorganisms
- Duration of test (contact time):
- 28 d
- Based on:
- not specified
- Parameter followed for biodegradation estimation:
- other: BOD
- Key result
- Parameter:
- other: BOD
- Value:
- 0.74
- Sampling time:
- 28 d
- Remarks on result:
- other: Other details not known
- Details on results:
- Test substance undergoes 0.74% degradation by BOD in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- under test conditions no biodegradation observed
- Conclusions:
- The test chemical 5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride was estimated to be not readily biodegradable in water.
- Executive summary:
Biodegradability of 5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride (CAS no. 16883 -16 -2) is predicted using QSAR toolbox version 3.3 with logKow as the primary descriptor. Test substance undergoes 0.74% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 5 -methyl-3 -phenyl-1,2 -oxazole-4 -carbonyl chloride was estimated to be not readily biodegradable in water.
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"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and "r" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Acyl halide OR Allyl OR Aryl OR
Ketoxime derivatives OR Oxazole/ Izoxazole by Organic Functional groups
ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Acyl halide OR Allyl OR Aryl OR
Ketoxime derivatives OR Overlapping groups OR Oxazole/ Izoxazole by
Organic Functional groups (nested) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] OR
Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Aromatic Carbon
[C] OR Aromatic Nitrogen, five-member ring OR Aromatic Oxygen OR
Carbonyl, olefinic attach [-C(=O)-] OR Chlorine, olefinic attach [-Cl]
OR Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or
=C<] OR Oxygen, nitrogen attach [-O-] by Organic functional groups (US
EPA) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aromatic compound OR Carbonic
acid derivative OR Halogen derivative by Organic functional groups,
Norbert Haider (checkmol) ONLY
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 Does NOT Biodegrade Fast by
Biodeg probability (Biowin 7) ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, non cyclic structure by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Not calculated by Hydrolysis
half-life (pH 6.5-7.4) ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Halogens AND Non-Metals by
Groups of elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Metalloids OR Metals by Groups
of elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O AND Group 17 - Halogens Cl AND
Group 17 - Halogens F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Group 15 - Phosphorus P OR Group
16 - Sulfur S by Chemical elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as 3-Methylcholantrene
(Hepatotoxicity) Alert OR Amineptine (Hepatotoxicity) Alert OR Aromatic
hydrocarbons (Liver enzyme induction) Rank C OR Chlorphentermine
(Hepatotoxicity) Alert OR Nitrosamines (Hepatotoxicity) No rank OR
Perhexiline (Hepatotoxicity) Alert OR Tamoxifen (Hepatotoxicity) Alert
by Repeated dose (HESS)
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 202
Da
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 246
Da
Description of key information
Biodegradability of 5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride (CAS no. 16883 -16 -2) is predicted using QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. Test substance undergoes 0.74% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 5 -methyl-3 -phenyl-1,2 -oxazole-4 -carbonyl chloride was estimated to be not readily biodegradable in water.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
Various predicted data for the target compound 5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride (CAS No. 16883-16-2) and supporting weight of evidence studies for its read across substance were reviewed for the biodegradation end point which are summarized as below:
In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor, percentage biodegradability of test chemical 5-methyl-3 -phenyl-1,2 -oxazole-4 -carbonyl chloride(CAS No. 16883-16-2) was estimated.Test substance undergoes 0.74% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride was estimated to be not readily biodegradable in water.
In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound 5 -methyl-3 -phenyl-1,2 -oxazole-4 -carbonyl chloride(CAS No. 16883-16-2) in the presence of mixed populations of environmental microorganisms was estimated.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 5 -methyl-3 -phenyl-1,2 -oxazole-4 -carbonyl chloride is expected to be not readily biodegradable.
In a supporting weight of evidence study from authoritative database (J-CHECK, HSDB, 2017 and EnviChem, 2014) and from secondary source (OECD SIDS, 1998) for the read across chemical 2-Phenylpropene (CAS no. 98-83-9),biodegradation experiment was conducted for 14 days for evaluating the percentage biodegradability of read across substance 2-Phenylpropene. The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I) under aerobic conditions. Activated sludge (non-adapted) was used as a test inoculums for the study. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of substance 2-Phenylpropene was determined to 0% by using BOD parameter in 14 days. Thus, based on percentage degradation, 2-Phenylpropene is considered to be not readily biodegradable in nature.
Another biodegradation study was conducted for 20 days for evaluating the percentage biodegradability of read across substance 1-methyl-2-vinylbenzene (CAS no. 25013-15-4) under aerobic conditions (HSDB, 2017). Domestic sewage (non-adapted) was used as a test inoculums for the study. The percentage degradation of test substance 1-methyl-2-vinylbenzene was determined to 13% in the first 15 days and 32% degradation in between 15-20 days by using Test mat. analysis parameter. Thus, based on percentage degradation, 21-methyl-2-vinylbenzene is considered to be not readily biodegradable in nature.
For the read across chemical (1-bromoethenyl)benzene (CAS no. 98-81-7) from authoritative database (J-CHECK, 2017), biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance (1-bromoethenyl)benzene. Activated sludge was used as a test inoculums for the study. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of substance (1-bromoethenyl)benzene was determined to 0 and 77% degradation by BOD and GC parameter in 28 days. Thus, based on percentage degradation (0% by using BOD parameter), (1-bromoethenyl)benzene is considered to be not readily biodegradable in nature.
On the basis of above results for target chemical5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride(from OECD QSAR toolbox version 3.3 and EPI suite, 2017) and for its read across substance (from authoritative database J-CHECK, HSDB & EnviChem and secondary source OECD SIDS), it can be concluded that the test substance 5 -methyl-3 -phenyl-1,2 -oxazole-4 -carbonyl chloridecan be expected to be not readily biodegradable in nature.
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