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EC number: 257-848-1 | CAS number: 52320-66-8
- 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
Description of key information
Skin irritation
The dermal irritation potential of target chemical 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) was assessedin various experimental studies which were conducted on rabbits for target chemical2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) and its structurally similar read across substancesC. I. Pigment Yellow 12 (CAS no: 6358-85-6) and C. I. Pigment Yellow 13 (CAS no: 5102-83-0). The predicted data usingQSAR toolbox and Danish QSAR databasehas also been compared with the experimental data.Based on the available data for the target and read across substances and applying the weight of evidence approach, it can be concluded that chemical 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) is unable to cause skin irritation and thus considered as not irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Eye irritation
An ocular irritation potential of target chemical 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) was assessedin various experimental studies which were conducted on rabbits for target chemical2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) and its structurally similar read across substancesC. I. Pigment Yellow 12 (CAS no: 6358-85-6) and C. I. Pigment Yellow 13 (CAS no: 5102-83-0). The predicted data usingQSAR toolboxhas also been compared with the experimental data.Based on the available data for the target and read across substances and applying the weight of evidence approach, it can be concluded that chemical 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) is unable to cause eye damage and thus can be considered as not irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: in vivo
- 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 QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide
- Molecular formula: C18H17ClN4O5
- Molecular weight: 404.808 g/mol
- Smiles notation: O=C(Nc1ccc(OCC)cc1)[C@@H](\N=N\c1c([N+](=O)[O-])cc(cc1)Cl)C(=O)C
- InChl: 1S/C18H17ClN4O5/c1-3-28-14-7-5-13(6-8-14)20-18(25)17(11(2)24)22-21-15-9-4-12(19)10-16(15)23(26)27/h4-10,17H,3H2,1-2H3,(H,20,25)/b22-21+
- Substance type: Organic
- Physical state: Solid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or test system and environmental conditions:
- No data available
- Type of coverage:
- occlusive
- Preparation of test site:
- clipped
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- No data available
- Duration of treatment / exposure:
- 24 hours
- Observation period:
- 48 hours
- Number of animals:
- No data available
- Details on study design:
- No data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No skin irritation was observed.
- Interpretation of results:
- other: not irritating
- Conclusions:
- The chemical 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) was estimated to be not irritating to the skin of New Zealand White rabbits. Based on the estimated result 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) can be considered to be not irritating to skin.
- Executive summary:
The dermal irritation potential of 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) was estimated using OECD QSAR toolbox version 3.4 with logPow as the primary descriptor. The chemical 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) was estimated to be not irritating to the skin of New Zealand White rabbits. Based on the estimated result 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) can be considered to be not irritating to skin and can be classified under the category ˋ Not Classified’ as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((("a"
and ("b"
and (
not "c")
)
)
and ("d"
and (
not "e")
)
)
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and "n" )
and "o" )
and "p" )
and ("q"
and "r" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Amides by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Aromatic azo AND SN1 >>
Nitrenium Ion formation >> Aromatic nitro by DNA binding by OECD
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Addition of an Acyl Halide OR Acylation >> Direct Addition of an Acyl
Halide >> Acyl halide OR Acylation >> P450 Mediated Activation to
Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated Activation
to Isocyanates or Isothiocyanates >> Formamides OR Michael addition OR
Michael addition >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation
to Quinones and Quinone-type Chemicals >> Alkyl phenols OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals >> Arenes OR Michael addition >> P450 Mediated Activation to
Quinones and Quinone-type Chemicals >> Hydroquinones OR Michael addition
>> Polarised Alkenes-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR No alert
found OR Schiff base formers OR Schiff base formers >> Chemicals
Activated by P450 to Glyoxal OR Schiff base formers >> Chemicals
Activated by P450 to Glyoxal >> Ethanolamines (including morpholine) OR
Schiff base formers >> Chemicals Activated by P450 to Glyoxal >>
Ethylenediamines (including piperazine) OR Schiff base formers >> Direct
Acting Schiff Base Formers OR Schiff base formers >> Direct Acting
Schiff Base Formers >> Mono aldehydes OR SN1 >> Carbenium Ion Formation
OR SN1 >> Carbenium Ion Formation >> Hydrazine OR SN1 >> Iminium Ion
Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
OR SN1 >> Nitrenium Ion formation >> Aromatic phenylureas OR SN1 >>
Nitrenium Ion formation >> Primary (unsaturated) heterocyclic amine OR
SN1 >> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >>
Nitrenium Ion formation >> Tertiary aromatic amine OR SN1 >> Nitrenium
Ion formation >> Unsaturated heterocyclic azo OR SN2 OR SN2 >> SN2 at an
sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Phosphates by DNA
binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >> Ester
aminolysis AND Acylation >> Ester aminolysis >> Amides by Protein
binding by OASIS v1.3
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Nucleophilic addition OR
Nucleophilic addition >> Addition to carbon-hetero double bonds OR
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones OR SNAr OR SNAr >> Nucleophilic aromatic substitution on
activated aryl and heteroaryl compounds OR SNAr >> Nucleophilic aromatic
substitution on activated aryl and heteroaryl compounds >> Activated
aryl and heteroaryl compounds by Protein binding by OASIS v1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Direct Acylation Involving a Leaving group AND Acylation >> Direct
Acylation Involving a Leaving group >> Acetates AND SN2 AND SN2 >> SN2
reaction at sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom
>> Alkyl diazo by Protein binding by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CNHal Lipid Solubility < 4
g/kg AND (!Undefined)Group CNHal Lipid Solubility < 400 g/kg AND Group
All Melting Point > 200 C AND Group CNHal Aqueous Solubility < 0.001 g/L
AND Group CNHal Aqueous Solubility < 0.1 g/L AND Group CNHal log Kow >
3.8 AND Group CNHal Molecular Weight > 370 g/mol AND Group CNHal
Molecular Weight > 380 g/mol by Skin irritation/corrosion Exclusion
rules by BfR
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CN Lipid
Solubility < 0.4 g/kg OR (!Undefined)Group CNS Surface Tension > 62 mN/m
OR Group All log Kow > 9 OR Group CN Aqueous Solubility < 0.0001 g/L OR
Group CN Aqueous Solubility < 0.1 g/L OR Group CN log Kow > 4.5 OR Group
CN log Kow > 5.5 OR Group CN Melting Point > 180 C OR Group CN Molecular
Weight > 290 g/mol OR Group CN Molecular Weight > 540 g/mol OR Group CN
Vapour Pressure < 0.001 Pa OR Group CNS Melting Point > 120 C OR Group
CNS Melting Point > 50 C by Skin irritation/corrosion Exclusion rules by
BfR
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Ketones by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "l"
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: "m"
Referential
boundary: The
target chemical should be classified as Group 16 - Sulfur S OR Group 17
- Halogens F by Chemical elements
Domain
logical expression index: "n"
Similarity
boundary:Target:
CCOc1ccc(NC(=O)C(C(C)=O)N=Nc2ccc(Cl)cc2N(=O)=O)cc1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "o"
Similarity
boundary:Target:
CCOc1ccc(NC(=O)C(C(C)=O)N=Nc2ccc(Cl)cc2N(=O)=O)cc1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "p"
Similarity
boundary:Target:
CCOc1ccc(NC(=O)C(C(C)=O)N=Nc2ccc(Cl)cc2N(=O)=O)cc1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 3.25
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 8.02
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: in vivo
- 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 QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide
- Molecular formula: C18H17ClN4O5
- Molecular weight: 404.808 g/mol
- Smiles notation: O=C(Nc1ccc(OCC)cc1)[C@@H](\N=N\c1c([N+](=O)[O-])cc(cc1)Cl)C(=O)C
- InChl: 1S/C18H17ClN4O5/c1-3-28-14-7-5-13(6-8-14)20-18(25)17(11(2)24)22-21-15-9-4-12(19)10-16(15)23(26)27/h4-10,17H,3H2,1-2H3,(H,20,25)/b22-21+
- Substance type: Organic
- Physical state: Solid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or tissues and environmental conditions:
- No data available
- Vehicle:
- unchanged (no vehicle)
- Controls:
- yes
- Amount / concentration applied:
- No data available
- Duration of treatment / exposure:
- single application
- Observation period (in vivo):
- 72 hours
- Duration of post- treatment incubation (in vitro):
- No data available
- Details on study design:
- No data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No eye irritation was observed.
- Interpretation of results:
- other: not irritating
- Conclusions:
- The chemical 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) was estimated to be not irritating into the eyes of New Zealand White rabbits. Based on the estimated result 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) can be considered to be not irritating to eye.
- Executive summary:
The ocular irritation potential of 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) was estimated using OECD QSAR toolbox version 3.4 with logPow as the primary descriptor. The chemical 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) was estimated to be not irritating into the eyes of New Zealand White rabbits. Based on the estimated result 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) can be considered to be not irritating to eye and can be classified under the category ˋ Not Classified’ as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 8 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((((("a"
and ("b"
and (
not "c")
)
)
and ("d"
and (
not "e")
)
)
and ("f"
and (
not "g")
)
)
and "h" )
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and "u" )
and ("v"
and "w" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Amides by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Aromatic azo AND SN1 >>
Nitrenium Ion formation >> Aromatic nitro by DNA binding by OECD
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Addition of an Acyl Halide OR Acylation >> Direct Addition of an Acyl
Halide >> Acyl halide OR Acylation >> P450 Mediated Activation to
Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated Activation
to Isocyanates or Isothiocyanates >> Formamides OR Michael addition OR
Michael addition >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation
to Quinones and Quinone-type Chemicals >> Alkyl phenols OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals >> Arenes OR Michael addition >> P450 Mediated Activation to
Quinones and Quinone-type Chemicals >> Hydroquinones OR Michael addition
>> Polarised Alkenes-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR No alert
found OR Schiff base formers OR Schiff base formers >> Chemicals
Activated by P450 to Glyoxal OR Schiff base formers >> Chemicals
Activated by P450 to Glyoxal >> Ethylenediamines (including piperazine)
OR SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >>
Hydrazine OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion
Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation
>> Aromatic phenylureas OR SN1 >> Nitrenium Ion formation >> Primary
(unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion formation >>
Primary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary
aromatic amine OR SN1 >> Nitrenium Ion formation >> Unsaturated
heterocyclic azo OR SN2 OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >>
SN2 at an sp3 Carbon atom >> Phosphates by DNA binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >> Ester
aminolysis AND Acylation >> Ester aminolysis >> Amides by Protein
binding by OASIS v1.3
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Nucleophilic addition OR
Nucleophilic addition >> Addition to carbon-hetero double bonds OR
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones OR SNAr OR SNAr >> Nucleophilic aromatic substitution on
activated aryl and heteroaryl compounds OR SNAr >> Nucleophilic aromatic
substitution on activated aryl and heteroaryl compounds >> Activated
aryl and heteroaryl compounds by Protein binding by OASIS v1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Direct Acylation Involving a Leaving group AND Acylation >> Direct
Acylation Involving a Leaving group >> Acetates AND SN2 AND SN2 >> SN2
reaction at sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom
>> Alkyl diazo by Protein binding by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Has superfragment AND
O=C(R{*})C(C(=O)NR{*})N=NR{*} by Superfragments ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Aryl AND Aryl halide
AND Azo AND Carboxamide AND Ether AND Ketone AND Nitrobenzene by Organic
Functional groups
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Alkyl arenes by Organic
Functional groups
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Aryl AND Aryl halide
AND Azo AND Carboxamide AND Ether AND Ketone AND Nitrobenzene by Organic
Functional groups
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Alkyl halide by Organic
Functional groups
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Aryl AND Aryl halide
AND Azo AND Carboxamide AND Ether AND Ketone AND Nitrobenzene by Organic
Functional groups
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Benzamide by Organic Functional
groups
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Aryl AND Aryl halide
AND Azo AND Carboxamide AND Ether AND Ketone AND Nitrobenzene by Organic
Functional groups
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Urea derivatives by Organic
Functional groups
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic
Nitrogen, one aromatic attach [-N] AND Alpha-oxoamide [C(C(=O))C(=O)N]
AND Amide, aliphatic attach [-C(=O)N] AND Amino, aliphatic attach [-N<]
AND Amino-carbonyl compound [NCC(=O)-C] AND Aromatic Carbon [C] AND Azo
[-N=N-] AND Carbonyl, aliphatic attach [-C(=O)-] AND Chlorine, aromatic
attach [-Cl] AND Chlorine, olefinic attach [-Cl] AND Miscellaneous
sulfide (=S) or oxide (=O) AND Nitro, aromatic attach [-NO2] AND
Nitrogen, two or tree olefinic attach [>N-] AND Olefinic carbon [=CH- or
=C<] AND Oxygen, one aromatic attach [-O-] by Organic functional groups
(US EPA)
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Acid, aromatic attach [-COOH] by
Organic functional groups (US EPA)
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic
Nitrogen, one aromatic attach [-N] AND Alpha-oxoamide [C(C(=O))C(=O)N]
AND Amide, aliphatic attach [-C(=O)N] AND Amino, aliphatic attach [-N<]
AND Amino-carbonyl compound [NCC(=O)-C] AND Aromatic Carbon [C] AND Azo
[-N=N-] AND Carbonyl, aliphatic attach [-C(=O)-] AND Chlorine, aromatic
attach [-Cl] AND Chlorine, olefinic attach [-Cl] AND Miscellaneous
sulfide (=S) or oxide (=O) AND Nitro, aromatic attach [-NO2] AND
Nitrogen, two or tree olefinic attach [>N-] AND Olefinic carbon [=CH- or
=C<] AND Oxygen, one aromatic attach [-O-] by Organic functional groups
(US EPA)
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Carbonyl, one aromatic attach
[-C(=O)-] by Organic functional groups (US EPA)
Domain
logical expression index: "u"
Similarity
boundary:Target:
CCOc1ccc(NC(=O)C(C(C)=O)N=Nc2ccc(Cl)cc2N(=O)=O)cc1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.99
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 7.05
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin irritation:
Various studieshas been investigated for the test chemical2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) to observe the potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits for target chemical2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) and its structurally similar read across substancesC. I. Pigment Yellow 12 (CAS no: 6358-85-6) and C. I. Pigment Yellow 13 (CAS no: 5102-83-0).The predicted data using the OECD QSAR toolbox andDanish QSAR databasehas also been compared with the experimental data and summarized as below;
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the skin irritation potential was estimated for test chemical2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) . The chemical 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) is estimated to be not irritating to skin of New Zealand White rabbits.
According to Danish QSAR database , the skin irritation effects were estimated by using four different models i.e, Battery, Leadscope, SciQSAR and CASE Ultra for 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) . Based on estimation, no skin irritation reactions were observed in rabbits. Therefore, 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) was considered to be not irritating.
The above results were further supported by the patch test studies reported by OECD SIDS {OECD HPV Chemical Programme, SIDS Dossier, approved at SIAM 16 (27/05/2003)} for two read across chemicals C. I. Pigment Yellow 12 (CAS no: 6358-85-6) and C. I. Pigment Yellow 13 (CAS no: 5102-83-0) as follows;
The patch tests for both the chemicals were conducted on rabbits to determine the degree of skin irritation caused by the chemicals. When the test chemicals were applied on each rabbit for 24 hours under occlusive condition, no skin reactions were observed. Hence the chemicals C. I. Pigment Yellow 12 (CAS no: 6358-85-6) and C. I. Pigment Yellow 13 (CAS no: 5102-83-0) were considered as not irritating to the skin of rabbits.
Thus on the basis of available data for thetarget chemical2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) and its structurally similar read across substancesC. I. Pigment Yellow 12 (CAS no: 6358-85-6) and C. I. Pigment Yellow 13 (CAS no: 5102-83-0),it can be concluded thatchemical 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) is unable to cause skin irritation and considered as not irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Eye irritation:
In different studies,the test chemical2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) has been investigated for potential for ocular irritationto a greater or lesser extent. The studies are based on in vivo experiments in rabbits for target chemical2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) its structurally similar read across substancesC. I. Pigment Yellow 12 (CAS no: 6358-85-6) and C. I. Pigment Yellow 13 (CAS no: 5102-83-0).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the eye irritation potential was estimated for test chemical2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) . The chemical 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) is estimated to be not irritating to eye of New Zealand White rabbits.
The OECD SIDS {OECD HPV Chemical Programme, SIDS Dossier, approved at SIAM 16 (27/05/2003)} reported an eye irritation study for read across chemical C. I. Pigment Yellow 12 (CAS no: 6358-85-6) on rabbits according to OECD Guide-line 405 “Acute Eye Irritation/Corrosion”. When chemical C. I. Pigment Yellow 12 was instilled into the eyes of each rabbit, no ocular lesions were observed. Hence the chemical C. I. Pigment Yellow 12 (CAS no: 6358-85-6) was considered as not irritating to the eye of rabbits.
The above results were further supported by another eye irritation study reported by OECD SIDS {OECD HPV Chemical Programme, SIDS Dossier, approved at SIAM 16 (27/05/2003)} on New Zealand White rabbits for read across chemical C. I. Pigment Yellow 13 (CAS no: 5102-83-0). In the given study, the undiluted 0.1ml of C. I. Pigment Yellow 13 was instilled into the left eye of each of six rabbits whereas other untreated eye served as control. The ocular lesions were scored at 1, 2, 4, 24, 48 and 72 hours in accordance with those depicted in "Illustrated Guide for Grading Eye Irritation by Hazardous Substances" issued by the Superintendent of Documents, Government Printing Office, Washington DC. After 1 hour a moderate to severe ptosis was present in all animals, which subsided over the next 2-3 hours. Since the observed effects were cleared and all the scores were 0.0 at 72 hours, the chemical C. I. Pigment Yellow 13 (CAS no: 5102-83-0) was considered to be not irritating to the New Zealand White rabbits’ eye.
Thus on the basis of available data for thetarget chemical2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) and its structurally similar read across substancesC. I. Pigment Yellow 12 (CAS no: 6358-85-6) and C. I. Pigment Yellow 13 (CAS no: 5102-83-0),it can be concluded thatchemical 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) is unable to cause eye irritation and considered as not irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Justification for classification or non-classification
The skin and eye irritation potential of test chemical 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) and its structurally similar read across substanceswere observed in various studies. The results obtained from these studies indicate that the chemical 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) is unlikely to cause skin and eye irritation. Hence 2-[(E)-2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(4-ethoxyphenyl)-3-oxobutanamide (CAS No: 52320-66-8) can be classified under the category “Not Classified” for skin and eye as per CLP.
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