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EC number: 281-420-3 | CAS number: 83949-60-4
- 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 lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor.
Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated results, lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) can be considered to be not irritating to skin and can be classified under the category ”Not Classified“ as per CLP regulation.
Eye Irritation:
The ocular irritation potential of Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor.
Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, Lithium bis[2-[(4,5-dihydro-3 -methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) can be considered to be not irritating to eyes and can be classified under the category “Not Classified” as per CLP regulation.
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 v3.4 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 OECD QSAR toolbox v3.4
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-)
- IUPAC name: lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-)
- Molecular formula: C34H24CrN8O6.Li
- Molecular weight: 699.5506 g/mole
- Smiles : [Li+].CC1=NN(C(=O)C1\2[Cr-]3(OC(=O)c4c(cccc4)/N=N/C35C(=O)N(N=C5C)c6ccccc6)OC(=O)c7c(cccc7)/N=N2)c8ccccc8
- Inchl: 1S/2C17H13N4O3.Cr.Li/c2*1-11-15(16(22)21(20-11)12-7-3-2-4-8-12)19-18-14-10-6-5-9-13(14)17(23)24;;/h2*2-10H,1H3,(H,23,24);;/q;;2*+1/ p-2/b2*19-18+;;
- 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:
- semiocclusive
- Preparation of test site:
- shaved
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- no data available
- Duration of treatment / exposure:
- 4 hours
- Observation period:
- 72 hours
- Number of animals:
- 3
- Details on study design:
- no data available
- Other effects / acceptance of results:
- 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 irritation observed
- Interpretation of results:
- other: not irritating
- Remarks:
- Migrated information
- Conclusions:
- Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated to be not irritating to the skin of New Zealand White rabbits.
- Executive summary:
The dermal irritation potential of lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor.
Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated to be not irritating to the skin of New Zealand White rabbits.
Based on the estimated results, lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) can be considered to be not irritating to skin and can be classified under the category ”Not Classified“ as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
((((((((("a"
or "b" or "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 "n" )
and ("o"
and "p" )
)
Domain
logical expression index: "a"
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 >> Unsaturated heterocyclic azo by DNA binding
by OECD
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Michael addition
to activated double bonds in heterocyclic ring systems AND AN2 >>
Michael addition to activated double bonds in heterocyclic ring systems
>> Pyrazolone and Pyrazolidine Derivatives AND AN2 >> Schiff base
formation with carbonyl compounds (AN2) AND AN2 >> Schiff base formation
with carbonyl compounds (AN2) >> Pyrazolone and Pyrazolidine Derivatives
AND Schiff base formation AND Schiff base formation >> Schiff base on
pyrazolones and pyrazolidinones AND Schiff base formation >> Schiff base
on pyrazolones and pyrazolidinones >> Pyrazolones and Pyrazolidinones by
Protein binding by OASIS v1.4
Domain
logical expression index: "c"
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 by Protein binding by
OECD
Domain
logical expression index: "d"
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 by Protein binding by
OECD
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Acylation >> Direct Acylation
Involving a Leaving group >> Acyl halides (including benzyl and
carbamoyl deriv.) OR Acylation >> Direct Acylation Involving a Leaving
group >> Anhydrides OR Acylation >> Direct Acylation Involving a Leaving
group >> Azlactone OR Acylation >> Direct Acylation Involving a Leaving
group >> Sulphonyl halides OR Acylation >> Ring Opening Acylation OR
Acylation >> Ring Opening Acylation >> alpha-Lactams OR Michael addition
OR Michael addition >> Acid imides OR Michael addition >> Acid imides >>
Acid imides-MA OR Michael addition >> Polarised Alkenes OR Michael
addition >> Polarised Alkenes >> Polarised alkene - amides OR Michael
addition >> Polarised Alkenes >> Polarised alkene - esters OR Michael
addition >> Polarised Alkenes >> Polarised alkene - ketones OR Michael
addition >> Quinones and Quinone-type Chemicals OR Michael addition >>
Quinones and Quinone-type Chemicals >> Quinone-imine OR No alert found
OR Schiff Base Formers OR Schiff Base Formers >> Direct Acting Schiff
Base Formers OR Schiff Base Formers >> Direct Acting Schiff Base Formers
>> 1-2-Dicarbonyls OR SN2 OR SN2 >> Epoxides and Related Chemicals OR
SN2 >> Epoxides and Related Chemicals >> Epoxides OR SN2 >> SN2 reaction
at a sulphur atom OR SN2 >> SN2 reaction at a sulphur atom >> Disulfides
OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2 reaction at sp3
carbon atom >> Alkyl diazo OR SN2 >> SN2 reaction at sp3 carbon atom >>
Alkyl halides OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl
acetates and related chemicals OR SN2 >> SN2 reaction at sp3 carbon atom
>> alpha-Halocarbonyls OR SN2 >> SN2 reaction at sp3 carbon atom >>
Sulfonates OR SNAr OR SNAr >> Nucleophilic aromatic substitution OR SNAr
>> Nucleophilic aromatic substitution >> Activated halo-benzenes OR SNAr
>> Nucleophilic aromatic substitution >> Halo-triazines by Protein
binding by OECD
Domain
logical expression index: "f"
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: "g"
Referential
boundary: The
target chemical should be classified as Acid anhydrides OR Aromatic
amines OR Esters including acrylic and methacrylic esters OR Esters of
organic sulfonic or sulfuric esters OR Ethylenglycolethers OR
Hydrazines,hydrazonium salts OR Ketones OR Lactones OR Phenols OR
Sulfonic acids or their salts by Skin irritation/corrosion Inclusion
rules by BfR
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Alkali Earth AND Non-Metals AND
Transition Metals by Groups of elements
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr AND Group 14 - Carbon C AND Group 15 - Nitrogen N AND
Group 16 - Oxygen O AND Group 6 - Trans.Metals Cr,Mo,W by Chemical
elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Group 16 - Sulfur S by Chemical
elements
Domain
logical expression index: "m"
Similarity
boundary:Target:
[Li]{+}.[Cr]{-}12(C3(C(C)=NN(c4ccccc4)C3=O)N=Nc3ccccc3C(=O)O1)C1(C(C)=NN(c3ccccc3)C1=O)N=Nc1ccccc1C(=O)O2
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "n"
Similarity
boundary:Target:
[Li]{+}.[Cr]{-}12(C3(C(C)=NN(c4ccccc4)C3=O)N=Nc3ccccc3C(=O)O1)C1(C(C)=NN(c3ccccc3)C1=O)N=Nc1ccccc1C(=O)O2
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 5.29
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 9.41
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 v3.4 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 OECD QSAR toolbox v3.4
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-)
- IUPAC name: Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-)
- Molecular formula: C34H24CrN8O6.Li
- Molecular weight: 699.5506 g/mole
- Smiles : [Li+].CC1=NN(C(=O)C1\2[Cr-]3(OC(=O)c4c(cccc4)/N=N/C35C(=O)N(N=C5C)c6ccccc6)OC(=O)c7c(cccc7)/N=N2)c8ccccc8
- Inchl: 1S/2C17H13N4O3.Cr.Li/c2*1-11-15(16(22)21(20-11)12-7-3-2-4-8-12)19-18-14-10-6-5-9-13(14)17(23)24;;/h2*2-10H,1H3,(H,23,24);;/q;;2*+1/ p-2/b2*19-18+;;
- 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:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- 0.1g
- Duration of treatment / exposure:
- 1 hour
- Observation period (in vivo):
- 72 hours
- Duration of post- treatment incubation (in vitro):
- no data available
- Number of animals or in vitro replicates:
- 3
- 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 irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
- Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated to be not irritating to the eyes of New Zealand White rabbits.
- Executive summary:
The ocular irritation potential of Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated using OECD QSAR toolbox v3.4 with logPow as the primary descriptor.
Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) can be considered to be not irritating to eyes and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((((("a"
or "b" or "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 "n" )
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and "v" )
)
Domain
logical expression index: "a"
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 >> Unsaturated heterocyclic azo by DNA binding
by OECD
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Michael addition
to activated double bonds in heterocyclic ring systems AND AN2 >>
Michael addition to activated double bonds in heterocyclic ring systems
>> Pyrazolone and Pyrazolidine Derivatives AND AN2 >> Schiff base
formation with carbonyl compounds (AN2) AND AN2 >> Schiff base formation
with carbonyl compounds (AN2) >> Pyrazolone and Pyrazolidine Derivatives
AND Schiff base formation AND Schiff base formation >> Schiff base on
pyrazolones and pyrazolidinones AND Schiff base formation >> Schiff base
on pyrazolones and pyrazolidinones >> Pyrazolones and Pyrazolidinones by
Protein binding by OASIS v1.4
Domain
logical expression index: "c"
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 by Protein binding by
OECD
Domain
logical expression index: "d"
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 by Protein binding by
OECD
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Acylation >> Direct Acylation
Involving a Leaving group >> Acyl halides (including benzyl and
carbamoyl deriv.) OR Acylation >> Direct Acylation Involving a Leaving
group >> Anhydrides OR Acylation >> Direct Acylation Involving a Leaving
group >> Azlactone OR Acylation >> Direct Acylation Involving a Leaving
group >> Sulphonyl halides OR Acylation >> Ring Opening Acylation OR
Acylation >> Ring Opening Acylation >> alpha-Lactams OR Michael addition
OR Michael addition >> Acid imides OR Michael addition >> Acid imides >>
Acid imides-MA OR Michael addition >> Polarised Alkenes OR Michael
addition >> Polarised Alkenes >> Polarised alkene - amides OR Michael
addition >> Polarised Alkenes >> Polarised alkene - esters OR Michael
addition >> Polarised Alkenes >> Polarised alkene - ketones OR Michael
addition >> Quinones and Quinone-type Chemicals OR Michael addition >>
Quinones and Quinone-type Chemicals >> Quinone-imine OR No alert found
OR SN2 OR SN2 >> SN2 reaction at a sulphur atom OR SN2 >> SN2 reaction
at a sulphur atom >> Disulfides OR SN2 >> SN2 reaction at sp3 carbon
atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl diazo OR SN2 >>
SN2 reaction at sp3 carbon atom >> Alkyl halides OR SN2 >> SN2 reaction
at sp3 carbon atom >> Allyl acetates and related chemicals OR SN2 >> SN2
reaction at sp3 carbon atom >> alpha-Halocarbonyls OR SN2 >> SN2
reaction at sp3 carbon atom >> Sulfonates OR SNAr OR SNAr >>
Nucleophilic aromatic substitution OR SNAr >> Nucleophilic aromatic
substitution >> Activated halo-benzenes OR SNAr >> Nucleophilic aromatic
substitution >> Halo-triazines by Protein binding by OECD
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Eye
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Pyrrolidones by Eye
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Alkali Earth AND Non-Metals AND
Transition Metals by Groups of elements
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr AND Group 14 - Carbon C AND Group 15 - Nitrogen N AND
Group 16 - Oxygen O AND Group 6 - Trans.Metals Cr,Mo,W by Chemical
elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Group 16 - Sulfur S by Chemical
elements
Domain
logical expression index: "m"
Similarity
boundary:Target:
[Li]{+}.[Cr]{-}12(C3(C(C)=NN(c4ccccc4)C3=O)N=Nc3ccccc3C(=O)O1)C1(C(C)=NN(c3ccccc3)C1=O)N=Nc1ccccc1C(=O)O2
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "n"
Similarity
boundary:Target:
[Li]{+}.[Cr]{-}12(C3(C(C)=NN(c4ccccc4)C3=O)N=Nc3ccccc3C(=O)O1)C1(C(C)=NN(c3ccccc3)C1=O)N=Nc1ccccc1C(=O)O2
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Anion AND Aromatic compound AND
Carbonic acid derivative AND Carboxylic acid derivative AND Cation AND
Heterocyclic compound AND Lactone by Organic functional groups, Norbert
Haider (checkmol)
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Nitro compound by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Anion AND Aromatic compound AND
Carbonic acid derivative AND Carboxylic acid derivative AND Cation AND
Heterocyclic compound AND Lactone by Organic functional groups, Norbert
Haider (checkmol)
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Secondary amine OR Secondary
aromatic amine by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Anion AND Aromatic compound AND
Carbonic acid derivative AND Carboxylic acid derivative AND Cation AND
Heterocyclic compound AND Lactone by Organic functional groups, Norbert
Haider (checkmol)
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Tertiary aliphatic amine OR
Tertiary amine by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 5.04
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 7.81
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin Irritation:
In different studies, Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) has been investigated for potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemical and its structurally similar read across chemicals, Chromium(3+) ion hydrogen bis([(6E)-6-{2-[(4Z)-3-methyl-5-oxo-1-phenyl-4 ,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1 -ylidene}cyclohexa-2,4-dien-1- ylidene]methanebis(olate)) (Acid yellow 121) [CAS:5601-29-6]; 4,4'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one](Pigment Orange 13)[CAS: 3520-72-7] and 2-{2-[2-chloro-4-(3-chloro-4 -{2-[2-oxo-1-(phenylcarbamoyl)propyl]diazen-1-yl}phenyl)phenyl]diazen-1-yl}-3-oxo-N-phenylbutanamide(C.I. Pigment Yellow 12)[CAS: 6358-85-6].The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2018) using the OECD QSAR toolbox v3.4 with log kow as the primary descriptor, the skin irritation potential was estimated for Lithium bis[2-[(4,5-dihydro-3 -methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-). Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated to be not irritating to New Zealand White rabbit skin.
This is supported by the experimental study summarized in Scientific Committee on Cosmetology (seventh series), 1988; for the structurally similar read across chemical,Chromium(3+) ion hydrogen bis([(6E)-6-{2-[(4Z)-3-methyl-5-oxo-1-phenyl-4 ,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1 -ylidene}cyclohexa-2,4-dien-1- ylidene]methanebis(olate)) (Acid yellow 121) [CAS:5601-29-6].
0.1% test chemical in Cremophor EL : water (15:85) was applied on the guinea pig skin three times a day on two successive days and washed away after 20 minutes exposure. The guinea pigs were observed for dermal reactions.
Repeated exposures to the test chemical didnot cause any dermal irritation/corrosion in guinea pigs. Hence, chromium(3+) ion hydrogen bis([(6E)-6-{2-[(4Z)-3-methyl-5-oxo-1-phenyl-4,5 -dihydro-1H-pyrazol-4-ylidene]hydrazin-1-ylidene}cyclohexa-2,4-dien-1-ylidene]methanebis(olate)) was considered to be not irritating to skin.
These results are further supported by the experimental study summarized in IUCLID DATASET, EUROPEAN COMMISSION – European Chemicals Bureau, last updated 2000; for the structurally similar read across chemical,4,4'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one](Pigment Orange 13)[CAS: 3520-72-7]. 4,4'-[(3,3'-dichlorobiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one) [Pigment Orange 13] was applied to the skin of rabbits and observed for signs of irritation (dose, duration of exposure and observation period).
4,4'-[(3,3'-dichlorobiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one) [Pigment Orange 13] was considered to be not irritating to rabbit skin.
The above results are supported by the experimental study summarized in OECD HPV Chemical Programme, SIDS Dossier, approved at SIAM 16 (27/05/2003); for the structurally similar read across chemical, 2-{2-[2-chloro-4-(3-chloro-4-{2-[2-oxo-1-(phenylcarbamoyl)propyl]diazen-1-yl}phenyl)phenyl]diazen-1-yl}-3-oxo-N-phenylbutanamide(C.I. Pigment Yellow 12)[CAS: 6358-85-6].
C. I. Pigment Yellow 12 was applied on each rabbit for 24 hours under occlusive conditions and observed for signs of irritation. No skin reactions were observed. Hence the chemical C. I. Pigment Yellow 12 (CAS no: 6358-85-6) was considered as not irritating to the skin of rabbits.
Based on the available data for the target chemical as well as its structurally similar read across chemicals, and applying the weight of evidence approach, Hydrogen [2,4-dihydro-4-[(2 -hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) can be considered to be not irritating to skin. Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified”.
Eye Irritation:
In different studies, Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) has been investigated for potential for ocular irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemical and its structurally similar read across chemicals, Chromium(3+) ion hydrogen bis([(6E)-6-{2-[(4Z)-3-methyl-5-oxo-1-phenyl-4 ,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1 -ylidene}cyclohexa-2,4-dien-1- ylidene]methanebis(olate)) (Acid yellow 121) [CAS:5601-29-6]; 4,4'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one](Pigment Orange 13)[CAS: 3520-72-7] and 2-{2-[2-chloro-4-(3-chloro-4 -{2-[2-oxo-1-(phenylcarbamoyl)propyl]diazen-1-yl}phenyl)phenyl]diazen-1-yl}-3-oxo-N-phenylbutanamide(C.I. Pigment Yellow 12)[CAS: 6358-85-6].The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2018) using the OECD QSAR toolbox v3.4 with log kow as the primary descriptor, the eye irritation potential was estimated for Lithium bis[2-[(4,5-dihydro-3 -methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-). Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) was estimated to be not irritating to New Zealand White rabbit eyes.
This is supported by the experimental study summarized in Scientific Committee on Cosmetology (seventh series), 1988; for the structurally similar read across chemical, Chromium
(3+) ion hydrogen bis([(6E)-6-{2-[(4Z)-3-methyl-5-oxo-1-phenyl-4 ,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1 -ylidene}cyclohexa-2,4-dien-1- ylidene]methanebis(olate)) (Acid yellow 121) [CAS:5601-29-6].
0.1% test chemical in Cremophor EL : water mixture was instilled into the guinea pig eyes and observed for reactions.
No positive ocular irritation reactions were observed. Hence, Chromium(3+) ion hydrogen bis([(6E)-6-{2-[(4Z)-3-methyl-5-oxo-1-phenyl-4 ,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1 -
ylidene}cyclohexa-2,4-dien-1- ylidene]methanebis(olate)) was considered to be not eye irritant.
These results are further supported by the experimental study summarized in Scientific Committee on Cosmetology (seventh series), 1988; for the structurally similar read across chemical,4,4'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one](Pigment Orange 13)[CAS: 3520-72-7].
100 mg undiluted test chemical was instilled into the eyes of rabbits and observed for effects till 7 days.
Slight irritation effects were observed which were fully recovered within 7 days. Hence, 4,4'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3 -one was considered to be not irritating to rabbit eye.
The above results are supported by the experimental study summarized in OECD HPV Chemical Programme, SIDS Dossier, approved at SIAM 16 (27/05/2003); for the structurally similar read across chemical, 2-{2-[2-chloro-4-(3-chloro-4-{2-[2-oxo-1-(phenylcarbamoyl)propyl]diazen-1-yl}phenyl)phenyl]diazen-1-yl}-3-oxo-N-phenylbutanamide(C.I. Pigment Yellow 12)[CAS: 6358-85-6]. The study was performed according to OECD Guideline 405 “Acute Eye Irritation/Corrosion” Guidelines.
When chemical C. I. Pigment Yellow 12 was instilled into the eyes of each rabbit, no ocular lesions were observed. Hence, C. I. Pigment Yellow 12 (CAS: 6358-85-6) was considered as not irritating to the eye of rabbits.
Based on the available data for the target chemical as well as its structurally similar read across chemicals, and applying the weight of evidence approach, Hydrogen [2,4-dihydro-4-[(2 -hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][2-[(4,5-dihydro-3-methyl -5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) can be considered to be not irritating to eyes. Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified”.
Justification for classification or non-classification
Based on the available information, Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) is not likely to cause any irritation to eyes and skin.
Hence, Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) can be classified under the category “Not Classified” as per CLP regulation.
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