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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
Repeated dose toxicity: Oral
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, repeated dose toxicity was predicted for Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo- 1-phenyl-1H-pyrazol -4-yl) azo]benzoato(2-)]chromate(1-). The study assumed the use of male and female Wistar rats in a 28- 49 days toxicity study. Since no significant treatment related effects were observed at the mentioned dose level, hence the No Observed Adverse Effect Level (NOAEL) for Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl) azo] benzoato(2-)]chromate(1-) is predicted to be 820.0 mg/Kg bw/day.
Based on this value it can be concluded that the substance is considered to be not toxic as per the criteria mentioned in CLP regulation.
Key value for chemical safety assessment
Repeated dose toxicity: via oral route - systemic effects
Link to relevant study records
- Endpoint:
- repeated dose toxicity: oral
- 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 3.4 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Refer below principle
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.3, 2018
- 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:
- rat
- Strain:
- Wistar
- Details on species / strain selection:
- No data
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data
- Route of administration:
- oral: gavage
- Details on route of administration:
- No data
- Vehicle:
- not specified
- Details on oral exposure:
- No data
- Analytical verification of doses or concentrations:
- not specified
- Details on analytical verification of doses or concentrations:
- No data
- Duration of treatment / exposure:
- Males: Minimum 4 weeks
Females: Approximately 7 weeks - Frequency of treatment:
- Daily
- Remarks:
- No data
- No. of animals per sex per dose:
- No data
- Control animals:
- not specified
- Details on study design:
- No data
- Positive control:
- No data
- Observations and examinations performed and frequency:
- No data
- Sacrifice and pathology:
- No data
- Other examinations:
- No data
- Statistics:
- No data
- Clinical signs:
- not specified
- Mortality:
- not specified
- Body weight and weight changes:
- not specified
- Food consumption and compound intake (if feeding study):
- not specified
- Food efficiency:
- not specified
- Water consumption and compound intake (if drinking water study):
- not specified
- Ophthalmological findings:
- not specified
- Haematological findings:
- not specified
- Clinical biochemistry findings:
- not specified
- Urinalysis findings:
- not specified
- Behaviour (functional findings):
- not specified
- Immunological findings:
- not specified
- Organ weight findings including organ / body weight ratios:
- not specified
- Gross pathological findings:
- not specified
- Neuropathological findings:
- not specified
- Histopathological findings: non-neoplastic:
- not specified
- Histopathological findings: neoplastic:
- not specified
- Other effects:
- not specified
- Details on results:
- No data
- Dose descriptor:
- NOAEL
- Effect level:
- 820 mg/kg bw/day (actual dose received)
- Based on:
- test mat.
- Sex:
- male/female
- Basis for effect level:
- other: No significant adverse effects were noted at the mentioned dose level
- Critical effects observed:
- not specified
- Conclusions:
- The No Observed Adverse Effect Level (NOAEL) for Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl) azo] benzoato(2-)]chromate(1-) is predicted to be 820.0 mg/Kg bw/day.
- 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, repeated dose toxicity was predicted for Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo- 1-phenyl-1H-pyrazol -4-yl) azo]benzoato(2-)]chromate(1-). The study assumed the use of male and female Wistar rats in a 28- 49 days toxicity study. Since no significant treatment related effects were observed at the mentioned dose level, hence the No Observed Adverse Effect Level (NOAEL) for Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl) azo] benzoato(2-)]chromate(1-) is predicted to be 820.0 mg/Kg bw/day.
Based on this value it can be concluded that the substance is considered to be not toxic as per the criteria mentioned in CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: NOAEL
Estimation method: Takes average value from the 5 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 "l" )
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and "r" )
)
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 >> Anhydrides OR Acylation >> Direct Acylation
Involving a Leaving group >> Azlactone 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 - 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 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 >> beta-Halo
ethers OR SNAr OR SNAr >> Nucleophilic aromatic substitution OR SNAr >>
Nucleophilic aromatic substitution >> Activated halo-benzenes by Protein
binding by OECD
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Thiocarbamates/Sulfides
(Hepatotoxicity) No rank OR Valproic acid (Hepatotoxicity) Alert by
Repeated dose (HESS)
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 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: "j"
Referential
boundary: The
target chemical should be classified as Group 17 - Halogens Cl OR Group
17 - Halogens F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "k"
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=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "l"
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=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Aryl AND Fused carbocyclic
aromatic AND Heterocyclic spiro rings AND Pyrazolone AND Unsaturated
heterocyclic amine AND Unsaturated heterocyclic fragment by Organic
Functional groups
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Saturated heterocyclic amine by
Organic Functional groups
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Aryl AND Fused carbocyclic
aromatic AND Heterocyclic spiro rings AND Pyrazolone AND Unsaturated
heterocyclic amine AND Unsaturated heterocyclic fragment by Organic
Functional groups
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Quinolone/ Quinolinedione/
Isoquinolinedione by Organic Functional groups
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 5.1
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 7.81
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- NOAEL
- 820 mg/kg bw/day
- Study duration:
- subchronic
- Species:
- rat
- Quality of whole database:
- Data is from K2 prediction database
Repeated dose toxicity: inhalation - systemic effects
Endpoint conclusion
- Endpoint conclusion:
- no study available
Repeated dose toxicity: inhalation - local effects
Endpoint conclusion
- Endpoint conclusion:
- no study available
Repeated dose toxicity: dermal - systemic effects
Endpoint conclusion
- Endpoint conclusion:
- no study available
Repeated dose toxicity: dermal - local effects
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Repeated dose toxicity: Oral
Prediction model based estimation for the target chemical and data from read across chemicals have been reviewed to determine the toxic nature of Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo- 1-phenyl-1H-pyrazol -4-yl) azo]benzoato(2-)]chromate(1-). 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, repeated dose toxicity was predicted for Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo- 1-phenyl-1H-pyrazol -4-yl) azo]benzoato(2-)]chromate(1-). The study assumed the use of male and female Wistar rats in a 28- 49 days toxicity study. Since no significant treatment related effects were observed at the mentioned dose level, hence the No Observed Adverse Effect Level (NOAEL) for Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl) azo] benzoato(2-)]chromate(1-) is predicted to be 820.0 mg/Kg bw/day.
Combined repeated dose and reproduction / developmental screening (J-check, 2018) was performed to evaluate the toxic nature of 60 -70% struturally and functionally similar read across chemical Pigment Orange 13 (RA CAS no 3520 -72 -7). Male and female Crl:CD (SD) were used in the study. The test compound was dissolved in water and used at dose levels of 0, 40, 200 or 1000 mg/Kg/day. The male rats were treated for 42 days and female rats were treated for 41-47 days. Recovery group of 0 and 1000 mg/Kg/day was also included in the study. The treated animals were noted for clinical signs, functional battery observations, body weight, food consumption, urinanalysis, hematology, blood chemistry, organ weight changes and histopathology. No adverse effcets were noted in the various parameters studied. Based on the observations made, the No Observed Adverse Effect Level (NOAEL) for Pigment yellow 13 is considered to be 1000 mg/Kg/day.
Combined repeated dose – carcinogenicity assay was performed to determine the toxic nature of 50 -60% structurally and functionally similar read across chemical Diarylanilide Yellow (RA CAS no 6358 -85 -6) upon repeated exposure by oral route. The study was performed using male and female F344 rats. The test chemical was mixed with feed and used at dose level of 0, 1250 or 2500 mg/Kg/day (0, 2.5 or 5.0%) for 109 weeks including 28 weeks of observation period. The animals were observed for clinical signs, mortality, changes in body weight and food consumption, opthalmology. The animals were subjected to gross pathology and histopathology. All the treated rats, both male and female, appeared bright yellow in color. The only other clinical sign recorded for male or female rats was a hard crusted lesion on the back of one male control animal. No statistically significant positive association was noted in the dosage and mortality. The body weight patterns for control and treated rat groups of both sexes were generally equivalent throughout the treatment period. In addition, the conjunctivas were faintly yellow as were most organs and internal mucosal surfaces. With a few exceptions, the same variety of neoplasms occurred sporadically and randomly in the chemically treated and control groups. No particular organ or system seemed to be the target of this chemical. Sporadic and unusual neoplasms that occurred in the treated but rot in control animals were as follows: a metastatic chordoma of unknown origin occurred in the lung of 1/49 of the low dose males and 1/49 of the low dose females had an osteogenic sarcoma. The incidence-and variety of nonneoplastic degenerative, proliferative, and inflammatory lesions were similar in the control and the chemically treated rats, except for treatment-related basophilic/cytoplasm changes in hepatocytes of treated males and females. Based on the observations made, the No Observed Adverse Effect level (NOAEL) for Diarylanilide Yellow is considered to be 2500 mg/Kg/day.
Based on the data available for the target chemical and its read across, Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo- 1-phenyl-1H-pyrazol -4-yl) azo]benzoato(2-)]chromate(1-) (CAS no 83949 -60 -4) is not likely to be toxic as per the criteria mentioned in CLP regulation.
Justification for classification or non-classification
Based on the data available for the target chemical and its read across, Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo- 1-phenyl-1H-pyrazol -4-yl) azo]benzoato(2-)]chromate(1-) (CAS no 83949 -60 -4) is not likely to be toxic as per the criteria mentioned in CLP regulation.
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