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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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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 from OECD QSAR toolbox version 3.3 and the QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using the OECD QSAR toolbox version 3.3.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material : 5-methyl-3-phenylisoxazole-4-carbonyl chloride
- Molecular formula : C11H8ClNO2
- Molecular weight : 221.642 g/mole
- 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 - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Daphnia magna
- Details on test organisms:
- - Common name: Water flea
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Hardness:
- 154.5 mg/L CaCO3
- Test temperature:
- 22 degree C
- pH:
- 7.7
- Nominal and measured concentrations:
- Estimated data
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 168.204 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- Remarks on result:
- other: Nontoxic
- Details on results:
- No data available
- Results with reference substance (positive control):
- No data available
- Reported statistics and error estimates:
- No data available
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Based on the intoxication of daphnia magna due to the exposure of 5-methyl-3-phenylisoxazole-4-carbonyl chloride, the EC50 was 168.204 mg/l.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the seven closest read across substances, toxicity on Daphnia magna was predicted for 5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2). The EC50 value was estimated to be 168.204mg/l when 5-methyl-3-phenylisoxazole-4-carbonyl chloride exposed to Daphnia magna for 48hrs.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
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 "h" )
and "i" )
and ("j"
and "k" )
)
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 Not possible to classify
according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as High reactive OR High reactive
>> alpha,beta-carbonyl compounds with polarized multiple bonds OR High
reactive >> Isothiazolinone derivatives OR Moderate reactive OR Moderate
reactive >> Activated 1,3,5-triazine derivatives OR Moderate reactive >>
Phenyl substituted cinnamaldehydes by DPRA Cysteine peptide depletion
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Class 3 (unspecific reactivity)
by Acute aquatic toxicity classification by Verhaar (Modified) ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "j"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.0468
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.27
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the seven closest read across substances, toxicity on Daphnia magna was predicted for 5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2). The EC50 value was estimated to be 168.204 mg/l when 5-methyl-3 -phenylisoxazole-4-carbonyl chloride exposed to Daphnia magna for 48hrs.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 168.204 mg/L
Additional information
Based on the various experimental data and prediction data for the target chemical as well as RA chemical which was selected on the basis of structure similarity study have been reviewed to determine the toxic nature of 5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride (16883-16-2) on the mobility of daphnia magna. The studies are as mentioned below:
In the first predicted weight of evidence report for the 5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride (16883-16-2) from SSS (QSAR, 2017) toxicity study was carried out. Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the seven closest read across substances, toxicity on Daphnia magna was predicted for 5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2). The EC50 value was estimated to be 168.204mg/l when 5-methyl-3-phenylisoxazole-4-carbonyl chloride exposed to Daphnia magna for 48hrs.
Similarly in the second predicted weight of evidence study Based on the prediction done by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted. On the basis of this program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 109.828 mg/l for 5-methyl-3- phenylisoxazole -4-carbonyl chloride in 48 hrs. (16883 -16 -2) . Based on this value it can be concluded that the substance 5-methyl-3-phenylisoxazole-4-carbonyl chloride is considered to be not toxic to aquatic environment and cannot be classified as toxic as per the criteria mentioned in CLP regulation.
Similarly in the third weight of evidence study for the read across chemical (98-85-1) (from ABITEC lab, 2016), Determination of the inhibition of the mobility of daphnids was carried out with the substance 1-phenylethanol according to OECD Guideline 202. The test substance was tested at the limit concentration 100 mg/L. After the exposure of 48hrs to daphnia magna only 4% Daphnia were immobilised at the end of the test. Based on the mortality of daphnia magna due to the exposure of chemical 1-phenylethanol, the inhibitory concentration was 100 mg/l at which only 4% inhibition was observed. Thus median effective concentration (EC50) for the test substance, 1-phenylethanol, in Daphnia magna was determined to be > 100 mg/L for 50% immobilisation effects. This value indicates that the substance is not likely to be hazardous to aquatic invertebrates as per the CLP criteria.
Fourth study conducted for the read across chemical (2E)-but-2-enedioic acid (110-17-8) (J. Water Pollut. Control Fed.52 (8), 1980). Short term toxicity was performed in aquatic invertebrates to determine the ability of wet oxidation to achieve maximum destruction of the material. The acute static toxicity test was performed in Daphnia magna for 48 hrs according to the “Methods for Acute Toxicity Tests with Fish, macro invertebrates and Amphibians.” The test was performed in 154.5 mg/l CaCO3hardness condition in 7.7 pH and at 22 degree C temperature. After the exposure, the EC 50 value in 48 hrs for aquatic invertebrates for (2E)-but-2-enedioic acid (110-17-8) was determined to be 212 mg/l. Based on the value, the (2E)-but-2-enedioic acid (110-17-8) was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.
In the fifth weight of evidence study for the read across chemical (110-16-7) J. Water Pollut. Control Fed 1980. Short term toxicity was performed in aquatic invertebrates to determine the ability of wet oxidation to achieve maximum destruction of the material. The acute static toxicity test was performed in Daphnia magna for 48 hrs according to the “Methods for Acute Toxicity Tests with Fish, macro invertebrates and Amphibians.” The test was performed in 154.5 mg/l CaCO3hardness condition in 7.7 pH and at 22 degree C temperature. After the experiment, the EC 50 value in 48 hrs for aquatic invertebrates for (2Z)-but-2-enedioic acid (110-16-7) was determined to be 316.2 mg/l. Based on the value, the (2Z)-but-2-enedioic acid (110-16-7) was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.
Thus based on the above data sources for target chemical 5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride (16883-16-2) from various experimental studies and predicted studies from QSAR, ABITEC report, journal of Water Research, 1980, it was summarized that the chemical was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.
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