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EC number: 229-539-1 | CAS number: 6598-63-6
- 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 prediction was done by using OECD QSAR tool box v3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate
- IUPAC name: trisodium 4-[(E)-2-{1-hydroxy-6-[({5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]-7-sulfonatonaphthalen-2-yl}carbamoyl)amino]-3-sulfonatonaphthalen-2-yl}diazen-1-yl]benzoate
- Molecular formula: C34H21N6Na3O11S2
- Molecular weight: 822.673 g/mole
- Smiles : c12c(cc(c(c2S(=O)(=O)[O-])\N=N\c2ccc(cc2)C(=O)[O-])O)cc(NC(=O)Nc2cc3cc(S(=O)(=O)[O-])c(\N=N\c4ccccc4)c(c3cc2)O)cc1.[Na+].[Na+].[Na+]
- Inchl: 1S/C34H24N6O11S2.3Na/c41-27-16-19-14-24(11-13-26(19)32(53(49,50)51)29(27)39-38-22-8-6-18(7-9-22)33(43)44)36-34(45)35-23-10-12-25-20(15-23)17-28(52(46,47)48)30(31(25)42)40-37-21-4-2-1-3-5-21;;;/h1-17,41-42H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3/b39-38+,40-37+;;;
- Substance type: Organic
- Physical state: Solid - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Microrganisms
- Duration of test (contact time):
- 28 d
- Parameter followed for biodegradation estimation:
- other: BOD
- Key result
- Parameter:
- other: % degradability BOD
- Value:
- 0.143
- Sampling time:
- 28 d
- Remarks on result:
- other: other details not available
- Details on results:
- The test chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate showed 0.14 % biodegradation by considering BOD as parameter in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- The test chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate showed 0.14 % biodegradation by considering BOD as parameter and microorganisms as inoculum in 28 days.
- Executive summary:
Biodegradability of test chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate ( CAS no. 6598 -63 -6) was predicted by using OECD QSAR tool box v3.3 using log Kow as primary descriptor. The test chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate showed 0.14 % biodegradation by considering BOD as parameter and microorganisms as inoculum in 28 days. Based on Percent biodegradability it is concluded that this test chemical is not readily biodegradable.
Reference
The
prediction was based on dataset comprised from the following
descriptors: BOD
Estimation method: Takes average value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
(((("a"
or "b" or "c" or "d" or "e" or "f" )
and "g" )
and "h" )
and ("i"
and "j" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as SN1 OR SN1 >> Nitrenium Ion
formation OR SN1 >> Nitrenium Ion formation >> Aromatic phenylureas by
DNA binding by OECD ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aryl OR Azo OR Carboxylic acid
OR Fused carbocyclic aromatic OR Naphtalene OR Phenol OR Sulfonic acid
OR Urea derivatives by Organic Functional groups ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aryl OR Azo OR Carboxylic acid
OR Fused carbocyclic aromatic OR Overlapping groups OR Phenol OR
Sulfonic acid OR Urea derivatives by Organic Functional groups (nested)
ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Alcohol, olefinic attach [-OH]
OR Aliphatic Nitrogen, one aromatic attach [-N] OR Aromatic Carbon [C]
OR Azo [-N=N-] OR Carbonyl, olefinic attach [-C(=O)-] OR Carbonyl, one
aromatic attach [-C(=O)-] OR Hydroxy, aromatic attach [-OH] OR
Miscellaneous sulfide (=S) or oxide (=O) OR Nitrogen, two or tree
olefinic attach [>N-] OR Olefinic carbon [=CH- or =C<] OR Oxygen, one
aromatic attach [-O-] OR Suflur {v+4} or {v+6} OR Sulfonate, aromatic
attach [-SO2-O] OR Urea [-OC(=O)N-] OR Urea, N and N'-diaryl subsrituted
by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Alcohol, olefinic attach [-OH]
OR Aliphatic Nitrogen, one aromatic attach [-N] OR Aromatic Carbon [C]
OR Azo [-N=N-] OR Carbonyl, olefinic attach [-C(=O)-] OR Carbonyl, one
aromatic attach [-C(=O)-] OR Hydroxy, aromatic attach [-OH] OR
Miscellaneous sulfide (=S) or oxide (=O) OR Nitrogen, two or tree
olefinic attach [>N-] OR Olefinic carbon [=CH- or =C<] OR Oxygen, one
aromatic attach [-O-] OR Suflur {v+4} or {v+6} OR Sulfonate, aromatic
attach [-SO2-O] OR Urea [-OC(=O)N-] OR Urea, N and N'-diaryl subsrituted
by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Anion OR Aromatic compound OR
Azo compound OR Carbonic acid derivative OR Carboxylic acid derivative
OR Carboxylic acid salt OR Cation OR CO2 derivative (general) OR Hydroxy
compound OR Phenol OR Sulfonic acid derivative by Organic functional
groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Not calculated by Biodeg BioHC
half-life (Biowin) ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as weeks - months by Biodeg primary
(Biowin 4) ONLY
Domain
logical expression index: "i"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 315
Da
Domain
logical expression index: "j"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 957
Da
Description of key information
Biodegradability of test chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate ( CAS no. 6598 -63 -6) was predicted by using OECD QSAR tool box v3.3 using log Kow as primary descriptor. The test chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate showed 0.14 % biodegradation by considering BOD as parameter and microorganisms as inoculum in 28 days. Based on Percent biodegradability it is concluded that this test chemical is not readily biodegradable.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
Predicted data for target compound Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl] azo]benzoate (CAS no. 6598 -63 -6) and supporting weight of evidence studies for its closest read across chemicals with log Kow as a primary descriptor were reviewed for the biodegradation endpoint which are summarized as below.
In first predicted data study the biodegradability of test chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate was estimated by using OECD QSAR tool box v3.3 using log Kow as primary descriptor. The test chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate showed 0.14 % biodegradation by considering BOD as parameter and microorganisms as inoculum in 28 days. Based on Percent biodegradability it is concluded that this test chemical is not readily biodegradable.
Next weight of evidence study was done by using Estimation Programs Interface Suite (EPI suite, 2017) to estimate the biodegradation potential of the test chemicalTrisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoate in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoateis not readily biodegradable.
The supporting weight of evidence study was done from authoritative database (J Check, 2017) for tread across chemical disodium 4-amino-3-[(E)-2-(4-{4-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate (CAS no. 1937-37-7). In this study the read across chemical was subjected to biodegradation test by taking activated sludge as inoculums at 30 mg/L concentration. Biodegradation was analysed by using BOD, TOC and HPLC parameters. The initial concentration of read across chemical was 100 mg/L. The study design used was of standard type. The read across chemical disodium 4-amino-3-[(E)-2-(4-{4-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]naphthalene- 2,7-disulfonate showed 0 % biodegradation by all three parameters namely BOD, TOC and HPLC parameter in 28 days. Based on percent biodegradability it is concluded that read across chemical disodium 4-amino-3-[(E)-2-(4-{4-[(E)-2-(2,4-diaminophenyl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-5-hydroxy-6-[(E)-2-phenyldiazen-1-yl] naphthalene-2,7-disulfonate is not readily biodegradable.
Similarly another supporting weight of evidence study was also done from same source as mentione d above (J check, 2017) for another read across chemical tetrasodium 3,3'-[carbonylbis[imino(2-methyl-4,1-phenylene)azo]]bisnaphthalene-1,5-disulphonate (CAS no. 3214-47-9). In this study the read across chemical was subjected to biodegradation test by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analysed by using BOD, TOC and HPLC parameters. The initial concentration of read across chemical was 100 mg/L and study design was of standard type. The read across chemical tetrasodium 3,3'-[carbonylbis[imino(2-methyl-4,1-phenylene)azo]]bisnaphthalene-1,5-disulphonateshowed 13 % biodegradation by TOC parameter and 0 % biodegradation by other two parameters namely BOD and HPLC in 28 days. Based on percent biodegradability it is concluded that read across chemical tetrasodium 3,3'-[carbonylbis[imino(2-methyl-4,1-phenylene)azo]]bisnaphthalene-1,5-disulphonate is not readily biodegradable.
On the basis of above results for target chemical Trisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato -2-naphthyl]azo]benzoate ( CAS no. 6598 -63 -6) from ( EPI suite 2017 and OECD QSAR tool box v3.3 2017) and for its read across substances ( from authoritative database) the target chemicalTrisodium 4-[[1-hydroxy-6-[[[[5-hydroxy-6-(phenylazo)-7-sulphonato-2-naphthyl]amino]carbonyl]amino]-3-sulphonato-2-naphthyl]azo]benzoatecan be expected to be not readily biodegradable.
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