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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
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- 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):
- Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
- Details on test organisms:
- No data available
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 72 h
- Test temperature:
- 24 ± 1°C
- pH:
- 7.5 ± 0.1
- Dissolved oxygen:
- No data available
- Salinity:
- No data available
- Conductivity:
- No data available
- Nominal and measured concentrations:
- Estimated data
- Details on test conditions:
- No data available
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 134.557 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Remarks on result:
- other: Other details not known
- 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 growth inhibition of Pseudokirchneriella subcapitata, due to the exposure of chemical 5-methyl-3-phenylisoxazole-4-carbonyl chloride, the EC50 was 134.557 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 five closest read across substances, the toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for Target substance 5-methyl-3- phenylisoxazole-4-carbonyl chloride (16883-16-2). EC50 value was estimated to be 134.557 mg/l for Species Pseudokirchneriella subcapitata for 72 hrs duration when exposed to 5-methyl-3-phenylisoxazole-4-carbonyl chloride.
Based on this value it can be concluded that the substance5-methyl-3-phenylisoxazole-4-carbonyl chlorideis considered as nontoxic to aquatic environment as per the criteria mentioned in CLP regulation.
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 "f" )
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and "n" )
)
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 Class 3 (unspecific reactivity)
by Acute aquatic toxicity classification by Verhaar (Modified) ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Acyl halides AND
alpha,beta-unsaturated carbonyls AND H-acceptor-path3-H-acceptor by in
vivo mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Primary aromatic amine, hydroxyl
amine and its derived esters by in vivo mutagenicity (Micronucleus)
alerts by ISS
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by Keratinocyte gene expression
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as High gene expression OR High
gene expression >> Activated esters OR Low gene expression OR Low gene
expression >> Methacrylate esters OR Moderate gene expression OR
Moderate gene expression >> Acrylate esters by Keratinocyte gene
expression
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Acyl and Benzoyl Type Compounds
by Oncologic Primary Classification
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Not classified by Oncologic
Primary Classification
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.11
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.4
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 five closest read across substances, the toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for Target substance 5-methyl-3- phenylisoxazole-4-carbonyl chloride (16883-16-2). EC50 value was estimated to be 134.557 mg/l for Species Pseudokirchneriella subcapitata for 72 hrs duration when exposed to 5-methyl-3-phenylisoxazole-4-carbonyl chloride.
Based on this value it can be concluded that the substance5-methyl-3-phenylisoxazole-4-carbonyl chlorideis considered as nontoxic to aquatic environment as per the criteria mentioned in CLP regulation.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 134.557 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-phenylisoxazole-4-carbonyl chloride (16883-16-2) on the growth of algae. The studies are as mentioned below:
In the first predicted weight of evidence report for the 5-methyl-3-phenylisoxazole-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 five closest read across substances, the toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for Target substance 5-methyl-3- phenylisoxazole-4-carbonyl chloride (16883-16-2). EC50 value was estimated to be 134.557 mg/l for Species Pseudokirchneriella subcapitata for 72 hrs duration when exposed to 5-methyl-3-phenylisoxazole-4-carbonyl chloride. Based on this value it can be concluded that the substance5-methyl-3-phenylisoxazole-4-carbonyl chloride is considered as nontoxic to aquatic environment as per the criteria mentioned in CLP regulation.
Similarly in the second weight of evidence study for the read across chemical (98-85-1) (from ABITEC lab, 2016), Freshwater algal growth inhibition test was carried out on Desmodesmus subspicatus with the substance 1-phenylethanol according to OECD Guideline 201. The test substance was dissolved in DMSO and tested at the concentrations 0 and 100 mg/L. Effects on the growth rate of the organism were studied. Based on the growth inhibition of green algae Desmodesmus subspicatus, due to the 1-phenylethanol, the IC1.5 was 100 mg/l. Thus median effective concentration (EC50) for the test substance, 1-phenylethanol, in Desmodesmus subspicatus was determined to be > 100 mg/L. This value indicates that the substance is not likely to be hazardous to aquatic algae as per the CLP criteria.
Similarly in the third weight of evidence study for the read across chemical (79-10-7), from HSDB and ECOTOX, 2017, Determination of short term toxicity of 2-hydroxyethyl methacrylate on the growth of Chlorococcales (green algae). Test performed by providing the incubation period of 24hrs. Static method was used to observe the effect on Chlorococcales. After the incubation of 24hrs physiological effect was observed which was measured by Assimilation efficiency. Thus based on the physiological effect measured by Assimilation efficiency, the EC50 was 118 mg/l. Thus it was concluded that the chemical was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.
In the fourth weight of evidence study for the read across chemical (110-16-7) from GSBL database 2017, toxicity was studied. Determination of short term toxicity of (2Z)-but-2-enedioic acid to aquatic algae Haematococcus pluvialis carried out for 4 hrs. Test was carried out in the Warburg apparatus and is based on the methods of tubercle. The initial cell count in the test is 80000 cells / ml. based on the effect on cell proliferation and inhibition of oxygen production of algae due to the chemical, the EC50 was 125 mg/l. Thus (2Z)-but-2-enedioic acid was consider as nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.
Thus based on the above data sources for target chemical 5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2) from various experimental studies and predicted studies from QSAR, ABITEC report, GSBL, HSDB and ECOTOX, 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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