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EC number: 274-426-2 | CAS number: 70210-30-9
- 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
Acute Oral Toxicity:
In Acute oral toxicity, LD50 value was predicted based on OECD QSAR toolbox for target substance tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9) was estimated to be 3842.59 mg/kg bw, and for different studies available on the structurally similar read across substance.LD50 value was considered to be greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9)cannot be classified for acute oral toxicity.
Acute Dermal Toxicity:
In Acute dermal toxicity, LD50 value was predicted based on OECD QSAR toolbox for target substance tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9) was estimated to be 11351.07 mg/kg bw, and for different studies available on structurally similar read across substance LD50 was considered to be >2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9) cannot be classified for acute dermal toxicity.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute 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 v3.4 and the QMRF report has been attached.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: As mentioned below
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.4, 2018
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of test material: Tetrasodium 2,2'-[1,4-phenylenebis[carbonylimino[2-acetamido-4,1-phenylene]azo]]bis[5-[(4-sulphonatophenyl)azo] benzenesulphonate]
- IUPAC name: tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate
- Molecular formula: C48H34N12Na4O16S4
- Molecular weight: 1255.09 g/mole
- Smiles : [Na+].[Na+].[Na+].[Na+].c1(ccc(cc1)C(=O)Nc1cc(c(cc1)\N=N\c1c(cc(cc1)\N=N\c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C)C (=O)Nc1cc(c(cc1)\N=N\c1c(cc(cc1)\N=N\c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C
- Inchl: 1S/C48H38N12O16S4.4Na/c1-27(61)49-43-23-33(11-19-39(43)57-59-41-21-13-35(25-45(41)79(71,72)73)55-53-31-7-15-37(16-8-31) 77(65,66)67)51-47(63)29-3-5-30(6-4-29)48(64)52-34-12-20-40(44(24-34)50-28(2)62)58-60-42-22-14-36(26-46(42)80(74,75)76)56-54-32-9-17-38(18-10-32)78(68,69)70;;;;/h3-26H,1-2H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;/q;4*+1/p-4/b55-53+,56-54+,59-57+,60-58+;;;;
- Substance type: Organic
- Physical state: Solid - Species:
- rat
- Strain:
- other: TIf: RAI f (SPF)
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- oral: unspecified
- Vehicle:
- not specified
- Details on oral exposure:
- No data available
- Doses:
- 3842.59 mg/kg bw
- No. of animals per sex per dose:
- No data available
- Control animals:
- not specified
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 3 842.59 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality was observed
- Mortality:
- No data available
- Clinical signs:
- other: No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- other: Not classified
- Conclusions:
- LD50 value was estimated to be 3842.59mg/kg bw. When male and female TIf: RAI f (SPF) rats were exposed with tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9) orally.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9).LD50 value was estimated to be 3842.59mg/kg bw. When male and female TIf: RAI f (SPF) rats were exposed with tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9)orally.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((("a"
or "b" or "c" or "d" or "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and "s" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Non-covalent interaction AND
Non-covalent interaction >> DNA intercalation AND Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
and Aminoalkylamine Side Chain by DNA binding by OASIS v.1.4
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Aromatic 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) carboxamide group AND
Acylation >> Acylation involving an activated (glucuronidated)
carboxamide group >> Carboxylic Acid Amides AND Acylation >> Direct
acylation involving a leaving group AND Acylation >> Direct acylation
involving a leaving group >> Carboxylic Acid Amides AND Acylation >>
Ester aminolysis AND Acylation >> Ester aminolysis >> Amides AND AN2 AND
AN2 >> Michael-type addition to quinoid structures AND AN2 >>
Michael-type addition to quinoid structures >> Carboxylic Acid Amides
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 Acid moiety AND Amides AND Salt
by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Aromatic azo by DNA
binding by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Addition of an Acyl Halide OR Acylation >> Direct Addition of an Acyl
Halide >> Acyl halide OR Acylation >> P450 Mediated Activation to
Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated Activation
to Isocyanates or Isothiocyanates >> Formamides OR Michael addition OR
Michael addition >> P450 Mediated Activation of Heterocyclic Ring
Systems OR Michael addition >> P450 Mediated Activation of Heterocyclic
Ring Systems >> Furans OR Michael addition >> P450 Mediated Activation
to Quinones and Quinone-type Chemicals OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >>
5-alkoxyindoles OR Michael addition >> P450 Mediated Activation to
Quinones and Quinone-type Chemicals >> Alkyl phenols OR Michael addition
>> P450 Mediated Activation to Quinones and Quinone-type Chemicals >>
Arenes OR Michael addition >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals >> Hydroquinones OR Michael addition >> Polarised
Alkenes-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated amides OR Michael
addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated esters OR Michael addition >> Polarised Alkenes-Michael
addition >> Alpha, beta- unsaturated ketones OR No alert found OR Schiff
base formers OR Schiff base formers >> Chemicals Activated by P450 to
Glyoxal OR Schiff base formers >> Chemicals Activated by P450 to
Glyoxal >> Ethanolamines (including morpholine) OR SN1 >> Carbenium Ion
Formation OR SN1 >> Carbenium Ion Formation >> Allyl benzenes OR SN1 >>
Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic
tertiary amines OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR
SN1 >> Nitrenium Ion formation >> Aromatic phenylureas OR SN1 >>
Nitrenium Ion formation >> Primary (unsaturated) heterocyclic amine OR
SN1 >> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >>
Nitrenium Ion formation >> Secondary aromatic amine OR SN1 >> Nitrenium
Ion formation >> Tertiary (unsaturated) heterocyclic amine OR SN1 >>
Nitrenium Ion formation >> Tertiary aromatic amine OR SN1 >> Nitrenium
Ion formation >> Unsaturated heterocyclic azo OR SN2 OR SN2 >> Direct
Acting Epoxides and related OR SN2 >> Direct Acting Epoxides and related
>> Epoxides OR SN2 >> P450 Mediated Epoxidation OR SN2 >> P450 Mediated
Epoxidation >> Coumarins OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >>
SN2 at an sp3 Carbon atom >> Aliphatic halides OR SN2 >> SN2 at an sp3
Carbon atom >> Sulfonates by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, without OH or NH2 group OR Strong binder, OH group
OR Very strong binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No alert found by DNA alerts for
AMES by OASIS v.1.4
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Non-covalent interaction OR
Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Polycyclic Aromatic Hydrocarbon and
Naphthalenediimide Derivatives OR SN1 OR SN1 >> Alkylation after
metabolically formed carbenium ion species OR SN1 >> Alkylation after
metabolically formed carbenium ion species >> Polycyclic Aromatic
Hydrocarbon and Naphthalenediimide Derivatives OR SN2 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 and Naphthalenediimide Derivatives by DNA alerts for AMES by
OASIS v.1.4
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Alkali Earth AND Non-Metals by
Groups of elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Alkaline Earth OR Halogens by
Groups of elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Thiocarbamates/Sulfides
(Hepatotoxicity) No rank by Repeated dose (HESS)
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic
Nitrogen, one aromatic attach [-N] AND Amide, aliphatic attach [-C(=O)N]
AND Amide, aromatic attach [-C(=O)N] AND Aromatic Carbon [C] AND
Aromatic-N-C-Aromatic AND Azo [-N=N-] AND Carbonyl, aliphatic attach
[-C(=O)-] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one
aromatic attach [-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O)
AND N-aryl arene amide[C{ar}NC(=O)C{ar}] AND Nitrogen, two or tree
olefinic attach [>N-] AND Olefinic carbon [=CH- or =C<] AND Suflur {v+4}
or {v+6} AND Sulfonate, aromatic attach [-SO2-O] by Organic functional
groups (US EPA)
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Aromatic Nitrogen by Organic
functional groups (US EPA)
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.716
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.96
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 3 842.59 mg/kg bw
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.3. (2018)
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Link to relevant study records
- Endpoint:
- acute toxicity: dermal
- 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.
- Guideline:
- OECD Guideline 402 (Acute Dermal Toxicity)
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.4, 2018
- GLP compliance:
- not specified
- Test type:
- standard acute method
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of test material: Tetrasodium 2,2'-[1,4-phenylenebis[carbonylimino[2-acetamido-4,1-phenylene]azo]]bis[5-[(4-sulphonatophenyl)azo] benzenesulphonate]
- IUPAC name: tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate
- Molecular formula: C48H34N12Na4O16S4
- Molecular weight: 1255.09 g/mole
- Smiles : [Na+].[Na+].[Na+].[Na+].c1(ccc(cc1)C(=O)Nc1cc(c(cc1)\N=N\c1c(cc(cc1)\N=N\c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C)C (=O)Nc1cc(c(cc1)\N=N\c1c(cc(cc1)\N=N\c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C
- Inchl: 1S/C48H38N12O16S4.4Na/c1-27(61)49-43-23-33(11-19-39(43)57-59-41-21-13-35(25-45(41)79(71,72)73)55-53-31-7-15-37(16-8-31) 77(65,66)67)51-47(63)29-3-5-30(6-4-29)48(64)52-34-12-20-40(44(24-34)50-28(2)62)58-60-42-22-14-36(26-46(42)80(74,75)76)56-54-32-9-17-38(18-10-32)78(68,69)70;;;;/h3-26H,1-2H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;/q;4*+1/p-4/b55-53+,56-54+,59-57+,60-58+;;;;
- Substance type: Organic
- Physical state: Solid - Species:
- rabbit
- Strain:
- New Zealand White
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data available
- Type of coverage:
- occlusive
- Vehicle:
- not specified
- Details on dermal exposure:
- No data available
- Duration of exposure:
- No data available
- Doses:
- 11351.07mg/kg bw
- No. of animals per sex per dose:
- No data available
- Control animals:
- not specified
- Details on study design:
- No data available
- Statistics:
- No data available
- Preliminary study:
- No data available
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 11 351.07 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality was observed
- Mortality:
- No data available
- Clinical signs:
- other: No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- other: Not classified
- Conclusions:
- LD50 value was estimated to be 11351.07mg/kg bw. When male and female New Zealand White rabbits were exposed with tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9) by dermal application.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9). LD50 value was estimated to be 11351.07mg/kg bw. When male and female New Zealand White rabbits were exposed with tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9)by dermal application.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((((("a"
or "b" or "c" or "d" or "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and "n" )
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and ("y"
and "z" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Non-covalent interaction AND
Non-covalent interaction >> DNA intercalation AND Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
and Aminoalkylamine Side Chain by DNA binding by OASIS v.1.4
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Aromatic 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) carboxamide group AND
Acylation >> Acylation involving an activated (glucuronidated)
carboxamide group >> Carboxylic Acid Amides AND Acylation >> Direct
acylation involving a leaving group AND Acylation >> Direct acylation
involving a leaving group >> Carboxylic Acid Amides AND Acylation >>
Ester aminolysis AND Acylation >> Ester aminolysis >> Amides AND AN2 AND
AN2 >> Michael-type addition to quinoid structures AND AN2 >>
Michael-type addition to quinoid structures >> Carboxylic Acid Amides
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 Acid moiety AND Amides AND Salt
by Aquatic toxicity classification by ECOSAR
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 Aromatic N-acyl amine by in
vitro mutagenicity (Ames test) alerts by ISS
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as alpha,beta-unsaturated carbonyls
by in vitro mutagenicity (Ames test) alerts by ISS
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Aromatic N-acyl amine by in
vitro mutagenicity (Ames test) alerts by ISS
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Anthrones OR N-methylol
derivatives by in vitro mutagenicity (Ames test) alerts by ISS
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Alkali Earth AND Non-Metals by
Groups of elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Halogens OR Transition Metals by
Groups of elements
Domain
logical expression index: "n"
Similarity
boundary:Target:
CC(=O)Nc1cc(NC(=O)c2ccc(C(=O)Nc3ccc(N=Nc4ccc(N=Nc5ccc(S(=O)(=O)O{-}.[Na]{+})cc5)cc4S(=O)(=O)O{-}.[Na]{+})c(NC(C)=O)c3)cc2)ccc1N=Nc1ccc(N=Nc2ccc(S(=O)(=O)O{-}.[Na]{+})cc2)cc1S(=O)(=O)O{-}.[Na]{+}
Threshold=40%,
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
Azo compound AND Carbonic acid derivative AND Carboxylic acid derivative
AND Carboxylic acid sec. amide AND Cation AND Sulfonic acid derivative
by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Carboxylic acid amide by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic
Nitrogen, one aromatic attach [-N] AND Amide, aliphatic attach [-C(=O)N]
AND Amide, aromatic attach [-C(=O)N] AND Aromatic Carbon [C] AND
Aromatic-N-C-Aromatic AND Azo [-N=N-] AND Carbonyl, aliphatic attach
[-C(=O)-] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one
aromatic attach [-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O)
AND N-aryl arene amide[C{ar}NC(=O)C{ar}] AND Nitrogen, two or tree
olefinic attach [>N-] AND Olefinic carbon [=CH- or =C<] AND Suflur {v+4}
or {v+6} AND Sulfonate, aromatic attach [-SO2-O] by Organic functional
groups (US EPA)
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Ureide [NC(=O)NC(=O)] by Organic
functional groups (US EPA)
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic
Nitrogen, one aromatic attach [-N] AND Amide, aliphatic attach [-C(=O)N]
AND Amide, aromatic attach [-C(=O)N] AND Aromatic Carbon [C] AND
Aromatic-N-C-Aromatic AND Azo [-N=N-] AND Carbonyl, aliphatic attach
[-C(=O)-] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one
aromatic attach [-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O)
AND N-aryl arene amide[C{ar}NC(=O)C{ar}] AND Nitrogen, two or tree
olefinic attach [>N-] AND Olefinic carbon [=CH- or =C<] AND Suflur {v+4}
or {v+6} AND Sulfonate, aromatic attach [-SO2-O] by Organic functional
groups (US EPA)
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Oxygen, two olefinic attach
[-O-] by Organic functional groups (US EPA)
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Aryl AND Azo AND Benzamide AND
Organic amide and thioamide AND Sulfonic acid by Organic Functional
groups
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as tert-Butyl by Organic Functional
groups
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Aryl AND Azo AND Benzamide AND
Organic amide and thioamide AND Sulfonic acid by Organic Functional
groups
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Terpenes by Organic Functional
groups
Domain
logical expression index: "y"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.278
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.36
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 11 351.07 mg/kg bw
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.3. (2018)
Additional information
Acute oral toxicity
In different studies, tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9) has been investigated for acute oral toxicity to a greater or lesser extent. Often the studies are based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9) The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9).LD50 value was estimated to be 3842.59mg/kg bw. When male and female TIf: RAI f (SPF) rats were exposed with tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9)orally.
It is supported by experimental study conducted by U.S .National library of medicine (ChemID plus A TOXNET DATABASE.2017) for the structurally similar read across substance 2-Naphthalenesulfonic acid, 3-((4-(acetylamino)phenyl)azo)-4-hydroxy-7-((((5-hydroxy-6-(pheny- lazo)-7-sulfo-2-naphthalenyl)amino)carbonyl)amino)-, disodium salt (3441-14-3). Acute oral toxicity study was done in rats using test material 2-Naphthalenesulfonic acid, 3-((4-(acetylamino)phenyl)azo)-4-hydroxy-7-((((5-hydroxy-6-(pheny- lazo)-7-sulfo-2-naphthalenyl)amino)carbonyl)amino)-, disodium salt (3441-14-3).No Mortality was observed at dose 5000 mg/kg bw. Clinical signs like changes in urine composition, somnolence (general depressed activity) were observed and after systemic exposure to skin and appendages (skin) dermatitis was observed. Gross pathology was performed on kidney, ureter, and bladder.Hence,LD50 value was considered to be >5000 mg/kg bw, when rats were treated with 2-Naphthalenesulfonic acid, 3-((4-(acetylamino)phenyl)azo)-4-hydroxy-7-((((5-hydroxy-6-(phenylazo)-7-sulfo-2-naphthalenyl)amino)carbonyl)amino)-, disodium salt (3441-14-3) orally.
It is supported by experimental study conducted by U.S .National library of medicine (ChemID plus A TOXNET DATABASE.2017) for the structurally similar read across substance Disodium 5-acetamido-3-(4-acetamidophenyl)azo-4 hydroxynaphthalene-2,7-disulphonate(4321-69-1).Acute oral toxicity study was done in rats using test material Disodium 5-acetamido-3-(4-acetamidophenyl)azo-4-hydroxynaphthalene-2,7-disulphonate(4321-69-1).50% Mortality was observed at dose23160mg/kg bw. Clinical signs like ataxia and muscle weakness were observed. Hence, The lethal concentration (LD50) value for acute oral toxicity test was considered to be23160mg/kg bw, when rats were treated with Disodium 5-acetamido-3-(4-acetamidophenyl)azo-4 hydroxynaphthalene-2,7-disulphonate(4321-69-1)orally.
Also these results are further supported by the experimental study conducted by Sustainability Support Services (Europe) AB (study number: SPL/122/020,2016) for the structurally similar read across substance Tetra sodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonate (CAS No. 2519-30-4) The acute oral toxicity profile of Tetra sodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonate was performed in Sprague Dawley rats according to OECD Guideline 423 (Acute Oral toxicity - Acute Toxic Class Method).The test material mixed with water and administered in dose concentration 300 and 2000mg/kg bw . All the animals observed twice daily for 14 days. Animals were observed for clinical signs, mortality and morbidity, until sacrifice. Onset, duration and severity of any sign were recorded. The clinical signs and mortality observations were conducted at immediately (0 to 5 minutes), 5, 10, 30, 60 minutes, 2, 4 and 6 hours on the day of dosing and once daily therea fter for 14 day. Daily observation was done as far as possible at the same time.Individual animal body weights were recorded, before fasting, prior to administration of the test item (fasting body weights), weekly thereafter and at termination on day 14. Weight changes were calculated and recorded. Initially, three female animals were treated at the dose level of 300 mg/kg body weight of the test item (Step - I). Administration of the test item at 300 mg/kg did not result in any signs of toxicity and mortality at 24 hours after the dosing. As no mortality was observed at 24 hours after the dosing, three female animals were added to the study and treated with the same dose of 300 mg/kg of the test item (Step - II). Administration of the test item at 300 mg/kg did not result in any signs of toxicity and mortality after the dosing. No mortality was observed at 300 mg/kg dose group, hence additional three female animals were treated with the higher dose of 2000 mg/kg of the test item (Step - I). Administration of the test item at 2000 mg/kg resulted in diarrhoea (black colour stools) in all animals with onset at 2 hours and no mortality after the dosing. As no mortality were observed at 24 hours after the dosing, hence additional three female animals were treated with the higher dose of 2000 mg/kg of the test item (Step - II). Administration of the test item at 2000 mg/kg resulted in diarrhoea (black colour stools) in all animals with onset at 4 hours and no mortality after the dosing. All animals from 300 mg/kg and 2000 mg/kg dose groups survived through the study period of 14 days. Staining of the stool is attributed to the black colour of the test item. Gross pathological examination did not reveal any abnormalities in animals from 300 mg/kg and 2000 mg/kg dose groups. Hence, The acute oral LD50 of Tetra sodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonate (CAS No. 2519-30-4) was considered to be >2000 mg/kg body weight.
Thus, based on the above studies on tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9) and it’s structurally similar read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9) can be not classified for acute oral toxicity.
Acute dermal toxicity
In different studies, tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9) has been investigated for acute dermal toxicity to a greater or lesser extent. Often the studies are based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9).The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated for tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9). LD50 value was estimated to be 11351.07mg/kg bw. When male and female New Zealand White rabbits were exposed with tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9)by dermal application.
Also these results are further supported by the experimental study conducted by Sustainability Support Services (Europe) AB (study number: SPL/122/021,2016) for the structurally similar read across substance Tetra sodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonate (CAS No. 2519-30-4) The acute dermal toxicity profile of Tetra sodium 1-acetamido-2-hydroxy-3-(4-((4-sulpho natophenylazo)-7-sulphonato-1-naphthyl azo))naphthalene-4,6-disulphonate was performed in Sprague Dawley rats according to OECD Guideline 402 (Acute Dermal Toxicity).The test item was applied to shorn skin of 5 male and 5 female animals at 2000 mg/kg body weight. Administration of the test item at 2000 mg/kg did not result in any skin reaction at the site of application during the study period of 14 days. Administration of the test item did not result in any signs of toxicity and mortality during the study period of 14 days. Animals exhibited normal body weight gain through the study period of 14 days. Gross pathological examination did not reveal any abnormalities attributable to the treatment. It was concluded that the acute dermal median lethal dose (LD50) of Tetra sodium 1-acetamido-2-hydroxy-3-(4-((4-sulphonatophenylazo)-7-sulphonato-1-naphthylazo))naphthalene-4,6-disulphonate, when administered to male and female Sprague Dawley rats was considered to be greater than 2000 mg/kg body weight.
Thus, based on the above studies on tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9) and it’s structurally similar read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9) can be not classified for acute dermal toxicity.
Justification for classification or non-classification
Thus, comparing this value with the criteria of CLP regulation tetrasodium 2-[(E)-2-{2-acetamido-4-[4-({3-acetamido-4-[(E)-2-{2-sulfonato-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]phenyl} diazen-1-yl]phenyl}carbamoyl)benzamido]phenyl}diazen-1-yl]-5-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]benzene-1-sulfonate (70210-30-9) can be not classified for acute oral and dermal toxicity.
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