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EC number: 277-097-3 | CAS number: 72928-87-1
- 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
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: screening tests
- 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:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
- Principles of method if other than guideline:
- The data is predicted using the OECD QSAR toolbox version 3.4 with logKow as the primary descriptor.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material : Chromate(1-), [2,4-dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonamidato(2-)]-, hydrogen
- Molecular formula : C38H36CrN11O10S
- Molecular weight : 890.831 g/mol
- Smiles notation : [Cr+3].c1(N2C([C@@-](C(=N2)C)\N=N\c2cc(cc([N+]([O-])=O)c2[O-])CC(C)(C)C)=O)cc(S(N)(=O)=O)ccc1.c1(ccccc1)N1N=C([C@@-](C1=O)\N=N\c1c(c(cc(c1)C)[N+]([O-])=O)[O-])C
- InChl : 1S/C21H23N6O6S.C17H14N5O4.Cr/c1-12-18(20(29)26(25-12)14-6-5-7-15(10-14)34(22,32)33)24-23-16-8-13(11-21(2,3)4)9-17(19(16)28)27(30)31;1-10-8-13(16(23)14(9-10)22(25)26)18-19-15-11(2)20-21(17(15)24)12-6-4-3-5-7-12;/h5-10,28H,11H2,1-4H3,(H2,22,32,33);3-9,23H,1-2H3;/q2*-1;+3/p-1/b24-23+;19-18+;
- Substance type: Organic
- Physical state: Solid - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Micro-organisms
- Duration of test (contact time):
- 28 d
- Based on:
- not specified
- Parameter followed for biodegradation estimation:
- other: BOD
- Key result
- Parameter:
- other: BOD
- Value:
- 0.4
- Sampling time:
- 28 d
- Remarks on result:
- other: Other details not known
- Details on results:
- Test substance undergoes 0.4% degradation by BOD in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- under test conditions no biodegradation observed
- Conclusions:
- The test chemical Chromate(1-), [2,4-dihydro-4-[(2-hydroxy-5-methyl-3-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-[4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]azo]-4,5-dihydro- 3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonamidato(2-)]-, hydrogen was estimated to be not readily biodegradable in water.
- Executive summary:
Biodegradability of Chromate(1-), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen (CAS no. 72928 -87 -1) is predicted using QSAR toolbox version 3.4 with logKow as the primary descriptor. Test substance undergoes 0.4% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Chromate(1 -), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro- 3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen was estimated to be not readily biodegradable in water.
Reference
The
prediction was based on dataset comprised from the following
descriptors: BOD
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and "g" )
and "h" )
and ("i"
and "j" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as m,p - Cresols by OECD HPV
Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Michael addition AND Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals AND Michael addition >> P450 Mediated Activation to Quinones
and Quinone-type Chemicals >> Alkyl phenols AND SN1 AND SN1 >> Nitrenium
Ion formation AND SN1 >> Nitrenium Ion formation >> Aromatic azo AND SN1
>> Nitrenium Ion formation >> Aromatic nitro AND SN1 >> Nitrenium Ion
formation >> Unsaturated heterocyclic azo by DNA binding by OECD
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Acylation involving an activated (glucuronidated) sulfonamide group AND
Acylation >> Acylation involving an activated (glucuronidated)
sulfonamide group >> Arenesulfonamides AND 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 >>
Nucleophilic addition at polarized N-functional double bond AND AN2 >>
Nucleophilic addition at polarized N-functional double bond >>
Arenesulfonamides 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: "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 No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Michael-type addition, quinoid
structures >> Quinones and Trihydroxybenzenes OR AN2 >> Michael-type
addition on alpha, beta-unsaturated carbonyl compounds OR AN2 >>
Michael-type addition on alpha, beta-unsaturated carbonyl compounds >>
Four- and Five-Membered Lactones OR AN2 >> Schiff base formation by
aldehyde formed after metabolic activation OR AN2 >> Schiff base
formation by aldehyde formed after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR AN2 >> Shiff base formation after aldehyde
release OR AN2 >> Shiff base formation after aldehyde release >>
Specific Acetate Esters OR Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation OR Non-covalent interaction >> DNA
intercalation >> Amino Anthraquinones OR Non-covalent interaction >> DNA
intercalation >> Coumarins OR Non-covalent interaction >> DNA
intercalation >> DNA Intercalators with Carboxamide and Aminoalkylamine
Side Chain OR Non-covalent interaction >> DNA intercalation >> Quinones
and Trihydroxybenzenes OR Radical OR Radical >> Generation of ROS by
glutathione depletion (indirect) OR Radical >> Generation of ROS by
glutathione depletion (indirect) >> Haloalkanes Containing Heteroatom OR
Radical >> Radical mechanism via ROS formation (indirect) OR Radical >>
Radical mechanism via ROS formation (indirect) >> Amino Anthraquinones
OR Radical >> Radical mechanism via ROS formation (indirect) >>
Coumarins OR Radical >> Radical mechanism via ROS formation (indirect)
>> Geminal Polyhaloalkane Derivatives OR Radical >> Radical mechanism
via ROS formation (indirect) >> Nitro Azoarenes OR Radical >> Radical
mechanism via ROS formation (indirect) >> Nitrophenols, Nitrophenyl
Ethers and Nitrobenzoic Acids OR Radical >> Radical mechanism via ROS
formation (indirect) >> Quinones and Trihydroxybenzenes OR Radical >>
Radical mechanism via ROS formation (indirect) >> Single-Ring
Substituted Primary Aromatic Amines OR Radical >> ROS formation after
GSH depletion (indirect) OR Radical >> ROS formation after GSH depletion
(indirect) >> Quinoneimines OR SN1 OR SN1 >> Nucleophilic attack after
carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium
ion formation >> Specific Acetate Esters OR SN1 >> Nucleophilic attack
after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack
after metabolic nitrenium ion formation >> Amino Anthraquinones OR SN1
>> Nucleophilic attack after nitrenium ion formation OR SN1 >>
Nucleophilic attack after nitrenium ion formation >> Single-Ring
Substituted Primary Aromatic Amines OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Nitro Azoarenes OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR SN2 OR SN2 >>
Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >>
Acylation involving a leaving group after metabolic activation OR SN2 >>
Acylation involving a leaving group after metabolic activation >>
Geminal Polyhaloalkane Derivatives OR SN2 >> Alkylation, nucleophilic
substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic
substitution at sp3-carbon atom >> Haloalkanes Containing Heteroatom OR
SN2 >> Alkylation, ring opening SN2 reaction OR SN2 >> Alkylation, ring
opening SN2 reaction >> Four- and Five-Membered Lactones OR SN2 >>
Direct acting epoxides formed after metabolic activation OR SN2 >>
Direct acting epoxides formed after metabolic activation >> Coumarins OR
SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Vicinal Dihaloalkanes
OR SN2 >> Internal SN2 reaction with aziridinium and/or cyclic sulfonium
ion formation (enzymatic) OR SN2 >> Internal SN2 reaction with
aziridinium and/or cyclic sulfonium ion formation (enzymatic) >> Vicinal
Dihaloalkanes OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR
SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes
Containing Heteroatom OR SN2 >> Nucleophilic substitution at sp3 Carbon
atom >> Specific Acetate Esters OR SN2 >> Nucleophilic substitution at
sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >>
Nucleophilic substitution at sp3 carbon atom after thiol (glutathione)
conjugation >> Geminal Polyhaloalkane Derivatives by DNA binding by
OASIS v.1.4
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Does NOT Biodegrade Fast by
Biodeg probability (Biowin 1) ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as longer than months by Biodeg
ultimate (Biowin 3) ONLY
Domain
logical expression index: "i"
Parametric
boundary:The
target chemical should have a value of BAF which is >= 0.448 log(L/kg
wet)
Domain
logical expression index: "j"
Parametric
boundary:The
target chemical should have a value of BAF which is <= 2.15 log(L/kg wet)
Description of key information
Biodegradability of Chromate(1-), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen (CAS no. 72928 -87 -1) is predicted using QSAR toolbox version 3.4 (2018) with logKow as the primary descriptor. Test substance undergoes 0.4% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Chromate(1 -), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro- 3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen was estimated to be not readily biodegradable in water.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
Predicted data for the target compound Chromate(1 -), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen (CAS No. 72928 -87 -1) and supporting weight of evidence studies for its read across substance were reviewed for the biodegradation end point which are summarized as below:
In a prediction done by SSS (2018) using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor, percentage biodegradability of test chemical Chromate(1 -), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen (CAS No. 72928 -87 -1) was estimated.Test substance undergoes 0.4% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Chromate(1 -), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen was estimated to be not readily biodegradable in water.
In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) for the read across chemical 1 -(4 -Methyl-2 -nitrophenylazo)-2 -naphthol (CAS no. 2425 -85 -6),biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance 1 -(4 -Methyl-2 -nitrophenylazo)-2 -naphthol.Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of substance 1 -(4 -Methyl-2 -nitrophenylazo)-2 -naphthol was determined to be 0 and 1% by BOD and HPLC parameter in 28 days. Thus, based on percentage degradation, 1 -(4 -Methyl-2 -nitrophenylazo)-2 -naphthol is considered to be not readily biodegradable in nature.
For the read across chemical 3 -nitro-N-phenyl-4 -(phenylamino)benzene-1 -sulfonamide (CAS no. 5124 -25 -4), biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance 3 -nitro-N-phenyl-4 -(phenylamino)benzene-1 -sulfonamide (CAS no. 5124 -25 -4) (J-CHECK, 2017 and EnviChem, 2014). The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I)). Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of substance 3 -nitro-N-phenyl-4 -(phenylamino)benzene-1 -sulfonamide was determined to be 0 and 5% by BOD and UV-Vis parameter in 28 days. Thus, based on percentage degradation, 3-nitro-N-phenyl-4-(phenylamino)benzene-1-sulfonamide is considered to be not readily biodegradable in nature.
On the basis of above results for target chemical Chromate(1 -), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfonamidato(2 -)]-, hydrogen (from OECD QSAR toolbox version 3.4, 2018) and for its read across substance (from authoritative database J-CHECK and Envichem), it can be concluded that the test substance Chromate(1 -), [2,4 -dihydro-4 -[(2 -hydroxy-5 -methyl-3 -nitrophenyl)azo]-5 -methyl-2 -phenyl-3H-pyrazol-3 -onato(2 -)][3 -[4 -[[5 -(2,2 -dimethylpropyl)-2 -hydroxy-3 -nitrophenyl]azo]-4,5 -dihydro-3 -methyl-5 -oxo-1H-pyrazol-1 -yl]benzenesulfon amidato(2 -)]-, hydrogen can be expected to be not readily biodegradable in nature.
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