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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
Endpoint summary
Administrative data
Key value for chemical safety assessment
Genetic toxicity in vitro
Description of key information
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, gene mutation was predicted for 5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2). The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with and without S9 metabolic activation system. 5-methyl-3-phenylisoxazole-4-carbonyl chloride was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence and absence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- 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 supporting QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: As mention below
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.3, 2017
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
- Specific details on test material used for the study:
- - IUPAC Name: 5-methyl-3-phenylisoxazole-4-carbonyl chloride
- Mol. formula: C11H8ClNO2
- Molecular Weight: 221.642 g/mol
- Smiles: c1(ccccc1)c1c(C(=O)Cl)c(on1)C
- InChI: 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 - Target gene:
- Histidine
- Species / strain / cell type:
- S. typhimurium TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Details on mammalian cell type (if applicable):
- Not applicable
- Additional strain / cell type characteristics:
- not specified
- Cytokinesis block (if used):
- not specified
- Metabolic activation:
- with
- Metabolic activation system:
- S9 metabolic activation
- Test concentrations with justification for top dose:
- not specified
- Vehicle / solvent:
- not specified
- Untreated negative controls:
- not specified
- Negative solvent / vehicle controls:
- not specified
- True negative controls:
- not specified
- Positive controls:
- not specified
- Details on test system and experimental conditions:
- not specified
- Rationale for test conditions:
- not specified
- Evaluation criteria:
- Prediction was done considering a dose dependent increase in the number of revertants/plate.
- Statistics:
- not specified
- Species / strain:
- S. typhimurium, other: TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Vehicle controls validity:
- not specified
- Untreated negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Additional information on results:
- not specified
- Remarks on result:
- other: No mutagenic effect were observed
- Conclusions:
- 5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2 ) was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
- 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, gene mutation was predicted for 5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2). The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. 5-methyl-3-phenylisoxazole-4-carbonyl chloride was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Gene mutation"
Estimation method: Takes highest mode 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 (
not "h")
)
)
and "i" )
and "j" )
and "k" )
and "l" )
and "m" )
and "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 Acyl halides AND
alpha,beta-unsaturated carbonyls by in vitro mutagenicity (Ames test)
alerts by ISS
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as 9,10-dihydrophenanthrenes OR
Alkyl (C<5) or benzyl ester of sulphonic or phosphonic acid OR Alkyl and
aryl N-nitroso groups OR alpha,beta-unsaturated aliphatic alkoxy group
OR Aromatic mono-and dialkylamine OR Aromatic ring N-oxide OR Azide and
triazene groups OR Epoxides and aziridines OR Heterocyclic Polycyclic
Aromatic Hydrocarbons OR Hydrazine OR Monohaloalkene OR Nitro-aromatic
OR No alert found OR Polycyclic Aromatic Hydrocarbons OR Primary
aromatic amine,hydroxyl amine and its derived esters OR Quinones OR
Simple aldehyde by in vitro mutagenicity (Ames test) alerts by ISS
Domain
logical expression index: "g"
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: "h"
Referential
boundary: The
target chemical should be classified as Group 16 - Sulfur S OR Group 17
- Halogens Br by Chemical elements
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aromatic Carbon
[C] AND Aromatic Nitrogen, five-member ring AND Aromatic Oxygen AND
Carbonyl, olefinic attach [-C(=O)-] AND Chlorine, olefinic attach [-Cl]
AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH-
or =C<] AND Oxygen, nitrogen attach [-O-] by Organic functional groups
(US EPA) ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Aromatic compound AND Carbonic
acid derivative AND Halogen derivative by Organic functional groups,
Norbert Haider (checkmol) ONLY
Domain
logical expression index: "k"
Similarity
boundary:Target:
CC1=C(C(=O)Cl)C(c2ccccc2)=NO1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Acyl halide AND Allyl AND Aryl
AND Ketoxime derivatives AND Overlapping groups AND Oxazole/ Izoxazole
by Organic Functional groups (nested) ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Acyl halide AND Allyl AND Aryl
AND Ketoxime derivatives AND Overlapping groups AND Oxazole/ Izoxazole
by Organic Functional groups (nested) ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Acyl halide AND Allyl AND Aryl
AND Ketoxime derivatives AND Overlapping groups AND Oxazole/ Izoxazole
by Organic Functional groups (nested) ONLY
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael addition
to activated double bonds OR AN2 >> Michael addition to activated double
bonds >> alpha, beta - Unsaturated Carbonyls and Related Compounds by
Protein binding alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.15
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.45
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Prediction model based estimation and data from read across chemical have been reviewed to determine the mutagenic nature of for 5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2) .The studies are as mentioned below
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, gene mutation was predicted for 5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2). The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with and without S9 metabolic activation system. 5-methyl-3-phenylisoxazole-4-carbonyl chloride was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence and absence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
In a study for structurally and functionally similar read across chemical, Gene mutation toxicity study was performed by National Institute of Technology and Evaluation (Japan chemicals collaborative knowledge database , 2017)to determine the mutagenic nature of α-methylstyrene (98-83-9). The read across substances share high similarity in structure and log kow .Therefore, it is acceptable to derive information on mutation from the analogue substance. Genetic toxicity in vitro study was assessed for α-methylstyrene . For this purpose AMES test was performed according to Guidelines for Screening Mutagenicity Testing of Chemicals (Japan).The test material was exposed to Salmonella typhimurium TA100, TA1535, TA98, TA1537 E. coli WP2 uvrA in the presence and absence of metabolic activation S9. The concentration of test material used in the presence and absence of metabolic activation0, 12.5, 25, 50, 100, 200 and 400 µg/plate. No mutagenic effects were observed in all strains, in the presence and absence of metabolic activation. Therefore α-methylstyrene was considered to be non mutagenic in Salmonella typhimurium TA100, TA1535, TA98, TA1537 E. coli WP2 uvrA by AMES test. Hence the substance cannot be classified as gene mutant in vitro.
In a study for structurally and functionally similar read across chemical, Gene mutation toxicity study was performed by Zeiger E et al.( Environmental Mutagen,1987)to determine the mutagenic nature of Citral (5392-40-5). The read across substances share high similarity in structure and log kow .Therefore, it is acceptable to derive information on mutation from the analogue substance. In vitro Genetic toxicity study was assessed for Citral to find its possible mutagenic potential. For this purpose Bacterial reverese mutation assay was performed on Salmonella typhimurium TA 1535, TA 1537, TA 98 and TA 100. The test material was exposed in the absence of metabolic activation at the concentration of 0,1,3.3,10,33,50 and 67 µg/plate while concentration used in the presence of metabolic activation were 0,3.3,10,33,50,67,100,160and 220 µg/plate. No mutagenic effects were observed. Therefore Citral was considered to be non mutagenic in Salmonella typhimurium TA 1535, TA 1537, TA 98 and TA 100 Bacterial reverse mutation assay. Hence the substance cannot be classified as gene mutant in vitro.
Based on the data available for the target chemical and its read across substance and applying weight of evidence 5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2)does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro.
Justification for classification or non-classification
Thus based on the above annotation and CLP criteria for the target chemical . 5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2)does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro.
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