Registration Dossier
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EC number: 281-638-9 | CAS number: 84000-82-8
- 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
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 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate. The study assumed the use of male and female Wistar rats. Since no significant treatment related effects were observed, hence the No Observed Adverse Effect Level (NOAEL) for 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is predicted to be 658.866638184 mg/Kg bw/day.
Based on this value it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Repeated dose toxicity: Inhalation
1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate has very low vapor pressure (6.35E-008 Pa), so the potential for the generation of inhalable vapours is very low. Also the normal conditions of use of this substance will not result in aerosols, particles or droplets of an inhalable size, so exposure to humans via the inhalatory route will be highly unlikely and therefore this end point was considered for waiver
Repeated dose toxicity: Dermal
The acute dermal toxicity value for 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (as provided in section 7.2.3) is 7228.03 mg/kg body weight. The substance was also found to be not irritating and not sensitizing to skin. Based on these considerations, the end point is considered as waiver.
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 3.3 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, 2017
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate
- Common name: 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate
- Molecular formula: C18H21N6.C2H3O2
- Molecular weight: 380.4496 g/mol
- Smiles notation: CC(=O)[O-].Cn1cn[n+](c1/N=N/c2ccc(cc2)N(C)Cc3ccccc3)C
- InChl: 1S/C18H21N6.C2H4O2/c1-22(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-23(2)14-19-24(18)3;1-2(3)4/h4-12,14H,13H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
- Substance type: Organic - 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: unspecified
- 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:
- 14 days
- 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:
- 658.867 mg/kg bw/day (actual dose received)
- Based on:
- test mat.
- Sex:
- male/female
- Basis for effect level:
- other: No significant alterations were noted at the mentioned dose level
- Critical effects observed:
- not specified
- Conclusions:
- The No Observed Adverse Effect Level (NOAEL) for 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is predicted to be 658.866638184 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 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate. The study assumed the use of male and female Wistar rats. Since no significant treatment related effects were observed, hence the No Observed Adverse Effect Level (NOAEL) for 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is predicted to be 658.866638184 mg/Kg bw/day.
Based on this value it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Reference
The prediction was based on dataset comprised from the following descriptors: NOAEL
Estimation method: Takes average value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((((((((((((("a" or "b" ) and ("c" and ( not "d") ) ) and "e" ) and ("f" and ( not "g") ) ) and ("h" and ( not "i") ) ) and "j" ) and ("k" and ( not "l") ) ) and "m" ) and ("n" and ( not "o") ) ) and ("p" and ( not "q") ) ) and ("r" and ( not "s") ) ) and ("t" and ( not "u") ) ) and ("v" and ( not "w") ) ) and ("x" and ( not "y") ) ) and ("z" and ( not "aa") ) ) and ("ab" and ( not "ac") ) ) and ("ad" and ( not "ae") ) ) and ("af" and ( not "ag") ) ) and ("ah" and ( not "ai") ) ) and ("aj" and "ak" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as 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 >> Arenes OR SN1 OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine OR SN1 >> Nitrenium Ion formation >> Unsaturated heterocyclic azo by DNA binding by OECD ONLY
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as Aliphatic Amines by Aquatic toxicity classification by ECOSAR
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as AN2 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 >> DNA Intercalators with Carboxamide Side Chain OR Radical OR Radical >> Radical mechanism by ROS formation (indirect) or direct radical attack on DNA OR Radical >> Radical mechanism by ROS formation (indirect) or direct radical attack on DNA >> Organic Peroxy Compounds OR SN1 OR SN1 >> Alkylation after metabolically formed carbenium ion species OR SN1 >> Alkylation after metabolically formed carbenium ion species >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN1 >> Carbenium ion formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers OR SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters OR SN2 >> SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >> Alpha-Haloethers by DNA binding by OASIS v.1.3
Domain logical expression index: "e"
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 >> Arenes AND SN1 AND SN1 >> Iminium Ion Formation AND SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Aromatic azo AND SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine AND SN1 >> Nitrenium Ion formation >> Unsaturated heterocyclic azo by DNA binding by OECD ONLY
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.3
Domain logical expression index: "g"
Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> Carbamates OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR Acylation >> Ester aminolysis >> Dithiocarbamates OR Michael Addition OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group >> Cyanoalkenes OR Schiff base formation OR Schiff base formation >> Pyrazolones and Pyrazolidinones derivatives OR Schiff base formation >> Pyrazolones and Pyrazolidinones derivatives >> Pyrazolones and Pyrazolidinones OR SN1 OR SN1 >> Carbenium ion formation (enzymatic) OR SN1 >> Carbenium ion formation (enzymatic) >> Carbenium ion OR SN2 OR SN2 >> Nucleophilic substitution on benzilyc carbon atom OR SN2 >> Nucleophilic substitution on benzilyc carbon atom >> alpha-Activated benzyls OR SN2 >> SN2 Reaction at a sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated alkyl esters and thioesters by Protein binding by OASIS v1.3
Domain logical expression index: "h"
Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD
Domain logical expression index: "i"
Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct Acylation Involving a Leaving group OR Acylation >> Direct Acylation Involving a Leaving group >> Acetates by Protein binding by OECD
Domain logical expression index: "j"
Referential boundary: The target chemical should be classified as No superfragment by Superfragments ONLY
Domain logical expression index: "k"
Referential boundary: The target chemical should be classified as No alert found by rtER Expert System ver.1 - USEPA
Domain logical expression index: "l"
Referential boundary: The target chemical should be classified as Multi Cyclic Hydrocarbons OR Phenylphenols by rtER Expert System ver.1 - USEPA
Domain logical expression index: "m"
Similarity boundary:Target: CC(=O)O{-}.N{+}1(C)C(N=Nc2ccc(N(C)Cc3ccccc3)cc2)N(C)C=N1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain logical expression index: "n"
Referential boundary: The target chemical should be classified as Stable form by Tautomers unstable
Domain logical expression index: "o"
Referential boundary: The target chemical should be classified as Imine form - 1,3-H shift by Tautomers unstable
Domain logical expression index: "p"
Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)
Domain logical expression index: "q"
Referential boundary: The target chemical should be classified as Aliphatic amines (Mucous membrane irritation) Rank C by Repeated dose (HESS)
Domain logical expression index: "r"
Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)
Domain logical expression index: "s"
Referential boundary: The target chemical should be classified as Oxyphenistain (Hepatotoxicity) Alert by Repeated dose (HESS)
Domain logical expression index: "t"
Referential boundary: The target chemical should be classified as Acetoxy AND Amidine AND Ammonium salt AND Aromatic amine AND Aryl AND Azo AND Benzyl AND Carboxylic acid AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment by Organic Functional groups
Domain logical expression index: "u"
Referential boundary: The target chemical should be classified as Urea derivatives by Organic Functional groups
Domain logical expression index: "v"
Referential boundary: The target chemical should be classified as Acetoxy AND Amidine AND Ammonium salt AND Aromatic amine AND Aryl AND Azo AND Benzyl AND Carboxylic acid AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment by Organic Functional groups
Domain logical expression index: "w"
Referential boundary: The target chemical should be classified as Tetrahydroquinoline/ Tetrahydroisoquinoline by Organic Functional groups
Domain logical expression index: "x"
Referential boundary: The target chemical should be classified as Acetoxy AND Amidine AND Ammonium salt AND Aromatic amine AND Aryl AND Azo AND Benzyl AND Carboxylic acid AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment by Organic Functional groups
Domain logical expression index: "y"
Referential boundary: The target chemical should be classified as Pyrimidine OR Saturated heterocyclic amine by Organic Functional groups
Domain logical expression index: "z"
Referential boundary: The target chemical should be classified as Acetoxy AND Amidine AND Ammonium salt AND Aromatic amine AND Aryl AND Azo AND Benzyl AND Carboxylic acid AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment by Organic Functional groups
Domain logical expression index: "aa"
Referential boundary: The target chemical should be classified as Phenol OR Precursors quinoid compounds by Organic Functional groups
Domain logical expression index: "ab"
Referential boundary: The target chemical should be classified as Acetoxy AND Amidine AND Ammonium salt AND Aromatic amine AND Aryl AND Azo AND Benzyl AND Carboxylic acid AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment by Organic Functional groups
Domain logical expression index: "ac"
Referential boundary: The target chemical should be classified as Alkane, branched with tertiary carbon by Organic Functional groups
Domain logical expression index: "ad"
Referential boundary: The target chemical should be classified as Acetoxy AND Amidine AND Ammonium salt AND Aromatic amine AND Aryl AND Azo AND Benzyl AND Carboxylic acid AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment by Organic Functional groups
Domain logical expression index: "ae"
Referential boundary: The target chemical should be classified as Alkyl arenes by Organic Functional groups
Domain logical expression index: "af"
Referential boundary: The target chemical should be classified as Acetoxy AND Amidine AND Ammonium salt AND Aromatic amine AND Aryl AND Azo AND Benzyl AND Carboxylic acid AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment by Organic Functional groups
Domain logical expression index: "ag"
Referential boundary: The target chemical should be classified as Allyl by Organic Functional groups
Domain logical expression index: "ah"
Referential boundary: The target chemical should be classified as Acetoxy AND Amidine AND Ammonium salt AND Aromatic amine AND Aryl AND Azo AND Benzyl AND Carboxylic acid AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic fragment by Organic Functional groups
Domain logical expression index: "ai"
Referential boundary: The target chemical should be classified as Alcohol by Organic Functional groups
Domain logical expression index: "aj"
Parametric boundary:The target chemical should have a value of log Kow which is >= -1.67
Domain logical expression index: "ak"
Parametric boundary:The target chemical should have a value of log Kow which is <= 1.99
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- NOAEL
- 658.867 mg/kg bw/day
- Study duration:
- subacute
- Species:
- rat
- Quality of whole database:
- Data is from K2 prediction database
Repeated dose toxicity: inhalation - systemic effects
Link to relevant study records
- Endpoint:
- repeated dose toxicity: inhalation, other
- Data waiving:
- other justification
- Justification for data waiving:
- other:
Reference
Endpoint conclusion
- Endpoint conclusion:
- no study available
- Quality of whole database:
- Waiver
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
Prediction model based estimation and data from read across chemicals have been reviewed to determine the toxic nature of 1,4-dimethyl-5-[[4- [methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate. The studies are as mentioned below:
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 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate. The study assumed the use of male and female Wistar rats. Since no significant treatment related effects were observed, hence the No Observed Adverse Effect Level (NOAEL) for 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is predicted to be 658.866638184 mg/Kg bw/day.
The predicted data for the target chemical is further supported by the data from read across chemical.
In a study by Halder et al ( Toxicology and Industrial Health, 1985) 28 days repeated dose oral toxicity study was performed to determine the toxic nature of structurally and functionally similar read across chemical light catalytic reformed naphtha (RA CAS no 67471 -63 -5; IUPAC name: Naphtha (petroleum), light catalytic reformed). The study was performed using using male Fischer 344 rats at dose levels of 0 (saline), 500 or 2000 mg/Kg/day for 28 days. The animals were doses daily for 5days/week. During the study period, the animals were observed for clinical signs, mortality, morbidity, body weight and organ weight changes, gross and histo-pathology.The test chemical doses were well tolerated but lethargy was the most prominent signs. The mean terminal body weights for all high-dose treatment group (2000 mg/Kg/day) was significantly reduced than the respective saline control group. Mean kidney weights gave no indication of nephrotoxicity. The most common pathologic findings were confined to the kidneys and stomachs. The kidney lesions generally consisted of discoloration and mottling, and may have been due to postmortem changes since they were mainly observed in the animals that died prematurely. The light catalytic-reformed naphtha induced a very weak nephrotoxic response at 2000 mg/Kg/day dose. Based on the observations made, the No Observed Adverse Effect Level (NOAEL) forlight catalytic reformed naphtha is considered to be 500 mg/Kg/day during 28 days study conducted using male Fischer 344 rats.
Repeated dose toxicity: Inhalation
1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate has very low vapor pressure (6.35E-008 Pa), so the potential for the generation of inhalable vapours is very low. Also the normal conditions of use of this substance will not result in aerosols, particles or droplets of an inhalable size, so exposure to humans via the inhalatory route will be highly unlikely and therefore this end point was considered for waiver
Repeated dose toxicity: Dermal
The acute dermal toxicity value for 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (as provided in section 7.2.3) is 7228.03 mg/kg body weight. The substance was also found to be not irritating and not sensitizing to skin. Based on these considerations, the end point is considered as waiver.
Based on the data available for the target chemical and its read across, 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate is not likely to be a toxicant upon repeated exposure by oral route 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, 1,4-dimethyl-5-[[4-[methylbenzylamino]phenyl]azo]-1H-1,2,4-triazolium acetate (CAS no 84000 -82 -8) is not likely to be a toxicant upon repeated exposure by oral route as per the criteria mentioned in CLP regulation.
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