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EC number: 303-156-0 | CAS number: 94158-82-4
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Endpoint summary
Administrative data
Description of key information
Skin sensitization
The skin sensitization potential of 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (94158-82-4) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (94158-82-4) was predicted to be sensitizing to the skin of male and female BFA guinea pig.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation
- Remarks:
- in vivo
- 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 v3.3 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 v3.3, 2017
- GLP compliance:
- not specified
- Justification for non-LLNA method:
- No data available
- Specific details on test material used for the study:
- - Name of the test material: 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium
- IUPAC name: 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium
- Molecular weight: 566.4984 g/mol
- Molecular formula: C16H18N4O10S3.xNa
- Substance type: Organic
- Smiles: S(=O)(=O)(c1cc(c(cc1N)NC(=O)C)/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1)[O-].[Na+].[Na+] - Species:
- guinea pig
- Strain:
- other: BFA
- Sex:
- male/female
- Details on test animals and environmental conditions:
- No data available
- No. of animals per dose:
- No data available
- Details on study design:
- No data available
- Challenge controls:
- No data available
- Positive control substance(s):
- not specified
- Statistics:
- No data available
- Positive control results:
- No data available
- Reading:
- 1st reading
- Group:
- test chemical
- No. with + reactions:
- 0
- Clinical observations:
- No skin sensitization effect was observed
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: sensitising
- Conclusions:
- The skin sensitization potential of 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (94158-82-4) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (94158-82-4) was predicted to be sensitizing to the skin of male and female BFA guinea pig.
- Executive summary:
The skin sensitization potential of 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (94158-82-4)was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (94158-82-4)was predicted to be sensitizing to the skin of male and female BFA guinea pig.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((((((((((((((((("a"
or "b" or "c" or "d" or "e" or "f" )
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and "k" )
and "l" )
and "m" )
and ("n"
and (
not "o")
)
)
and "p" )
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and ("y"
and (
not "z")
)
)
and ("aa"
and (
not "ab")
)
)
and ("ac"
and (
not "ad")
)
)
and ("ae"
and (
not "af")
)
)
and ("ag"
and (
not "ah")
)
)
and ("ai"
and (
not "aj")
)
)
and ("ak"
and (
not "al")
)
)
and ("am"
and (
not "an")
)
)
and ("ao"
and (
not "ap")
)
)
and ("aq"
and (
not "ar")
)
)
and ("as"
and (
not "at")
)
)
and ("au"
and "av" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Anilines (Acute toxicity) AND
Not categorized AND Vinyl Sulfones by US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as No alert found AND 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 Non binder, non cyclic structure
AND Strong binder, NH2 group by Estrogen Receptor Binding
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >> Ester
aminolysis AND Acylation >> Ester aminolysis >> Amides AND No alert
found by Protein binding by OASIS v1.3
Domain
logical expression index: "e"
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 AND No alert found by
Protein binding by OECD
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Acid moiety OR Amides OR
Anilines (Hindered) OR Inorganic Compound OR Salt by Aquatic toxicity
classification by ECOSAR ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >> Ester
aminolysis AND Acylation >> Ester aminolysis >> Amides AND No alert
found by Protein binding by OASIS v1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Acylation >> Direct acylation
involving a leaving group OR Acylation >> Direct acylation involving a
leaving group >> Anhydrides (sulphur analogues of anhydrides) OR
Acylation >> Direct acylation involving a leaving group >> Azlactones
and unsaturated lactone derivatives OR Acylation >> Ring opening
acylation OR Acylation >> Ring opening acylation >> beta-Lactams OR
Nucleophilic addition OR Nucleophilic addition >> Addition to
carbon-hetero double bonds OR Nucleophilic addition >> Addition to
carbon-hetero double bonds >> Ketones OR SN2 OR SN2 >> Interchange
reaction with sulphur containing compounds OR SN2 >> Interchange
reaction with sulphur containing compounds >> Thiols and disulfide
compounds by Protein binding by OASIS v1.3
Domain
logical expression index: "i"
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 AND No alert found by
Protein binding by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Acylation >> Direct Acylation
Involving a Leaving group >> Azlactone OR SN2 OR SN2 >> SN2 reaction at
sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl diazo
by Protein binding by OECD
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Class 5 (Not possible to
classify according to these rules) by Acute aquatic toxicity
classification by Verhaar (Modified) ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Very fast by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Inorganic chemical AND Not
covered by current version of the decision tree AND Not known precedent
reproductive and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Alkyl amide, urea, thiourea,
nitroso urea, carbonate, guanidine and carbamate derivatives (21b1) OR
Alkyl amide, urea, thiourea, nitroso urea, carbonate, guanidine and
carbamate derivatives (21b1) >> Alkyl formamide analogs OR Alkyl amide,
urea, thiourea, nitroso urea, carbonate, guanidine and carbamate
derivatives (21b1) >> Alkylamide or thioamide analogs OR Known precedent
reproductive and developmental toxic potential OR Metal atoms were
identified OR Organophosphorus compounds (1b) OR Toluene and small alkyl
toluene derivatives (8a) by DART scheme v.1.0
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Aniline AND Aryl AND Azo AND
Carboxamide AND Carboxylic acid AND No functional group found AND
Overlapping groups AND Sulfate AND Sulfone by Organic Functional groups
(nested)
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Alkane, branched with tertiary
carbon by Organic Functional groups (nested)
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Acid, aromatic attach [-COOH]
AND Alcohol, olefinic attach [-OH] AND 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 Aromatic Carbon [C] AND Azo [-N=N-] AND Carbonyl, aliphatic attach
[-C(=O)-] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one
aromatic attach [-C(=O)-] AND Hydroxy, sulfur attach [-OH] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, two or tree
olefinic attach [>N-] AND No functional group found AND Olefinic carbon
[=CH- or =C<] AND Suflur {v+4} or {v+6} AND Sulfate, linear [-O-SO2-O-]
AND Sulfinic acid [-S(=O)OH] AND Sulfite, linear [-OS(=O)O-] AND
Sulfonic [SO2(-OH)-O] by Organic functional groups (US EPA)
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Acid, aliphatic attach [-COOH]
by Organic functional groups (US EPA)
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Acid, aromatic attach [-COOH]
AND Alcohol, olefinic attach [-OH] AND 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 Aromatic Carbon [C] AND Azo [-N=N-] AND Carbonyl, aliphatic attach
[-C(=O)-] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one
aromatic attach [-C(=O)-] AND Hydroxy, sulfur attach [-OH] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, two or tree
olefinic attach [>N-] AND No functional group found AND Olefinic carbon
[=CH- or =C<] AND Suflur {v+4} or {v+6} AND Sulfate, linear [-O-SO2-O-]
AND Sulfinic acid [-S(=O)OH] AND Sulfite, linear [-OS(=O)O-] AND
Sulfonic [SO2(-OH)-O] by Organic functional groups (US EPA)
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as 2-Aminoalkyl acetamide [NCOCN<]
OR 2-Carbonylamino acetate derivative [OC(=O)CNC(=O)] OR Acetylenic
Carbon [#C] by Organic functional groups (US EPA)
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Acid, aromatic attach [-COOH]
AND Alcohol, olefinic attach [-OH] AND 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 Aromatic Carbon [C] AND Azo [-N=N-] AND Carbonyl, aliphatic attach
[-C(=O)-] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one
aromatic attach [-C(=O)-] AND Hydroxy, sulfur attach [-OH] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, two or tree
olefinic attach [>N-] AND No functional group found AND Olefinic carbon
[=CH- or =C<] AND Suflur {v+4} or {v+6} AND Sulfate, linear [-O-SO2-O-]
AND Sulfinic acid [-S(=O)OH] AND Sulfite, linear [-OS(=O)O-] AND
Sulfonic [SO2(-OH)-O] by Organic functional groups (US EPA)
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Sulfone, nitrogen and oxygen
attach [-O-SO2-N] by Organic functional groups (US EPA)
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Acid, aromatic attach [-COOH]
AND Alcohol, olefinic attach [-OH] AND 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 Aromatic Carbon [C] AND Azo [-N=N-] AND Carbonyl, aliphatic attach
[-C(=O)-] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one
aromatic attach [-C(=O)-] AND Hydroxy, sulfur attach [-OH] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, two or tree
olefinic attach [>N-] AND No functional group found AND Olefinic carbon
[=CH- or =C<] AND Suflur {v+4} or {v+6} AND Sulfate, linear [-O-SO2-O-]
AND Sulfinic acid [-S(=O)OH] AND Sulfite, linear [-OS(=O)O-] AND
Sulfonic [SO2(-OH)-O] by Organic functional groups (US EPA)
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Sulfur, S=O attach [-S-] OR
Tertiary Carbon by Organic functional groups (US EPA)
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Acid, aromatic attach [-COOH]
AND Alcohol, olefinic attach [-OH] AND 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 Aromatic Carbon [C] AND Azo [-N=N-] AND Carbonyl, aliphatic attach
[-C(=O)-] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one
aromatic attach [-C(=O)-] AND Hydroxy, sulfur attach [-OH] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, two or tree
olefinic attach [>N-] AND No functional group found AND Olefinic carbon
[=CH- or =C<] AND Suflur {v+4} or {v+6} AND Sulfate, linear [-O-SO2-O-]
AND Sulfinic acid [-S(=O)OH] AND Sulfite, linear [-OS(=O)O-] AND
Sulfonic [SO2(-OH)-O] by Organic functional groups (US EPA)
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as Phosphine oxide [O=P] OR
Phosphine Type [>P-] by Organic functional groups (US EPA)
Domain
logical expression index: "ac"
Referential
boundary: The
target chemical should be classified as Acid, aromatic attach [-COOH]
AND Alcohol, olefinic attach [-OH] AND 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 Aromatic Carbon [C] AND Azo [-N=N-] AND Carbonyl, aliphatic attach
[-C(=O)-] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one
aromatic attach [-C(=O)-] AND Hydroxy, sulfur attach [-OH] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, two or tree
olefinic attach [>N-] AND No functional group found AND Olefinic carbon
[=CH- or =C<] AND Suflur {v+4} or {v+6} AND Sulfate, linear [-O-SO2-O-]
AND Sulfinic acid [-S(=O)OH] AND Sulfite, linear [-OS(=O)O-] AND
Sulfonic [SO2(-OH)-O] by Organic functional groups (US EPA)
Domain
logical expression index: "ad"
Referential
boundary: The
target chemical should be classified as Oxygen or Sulfur, nitrogen
attach [-O- or -S-] by Organic functional groups (US EPA)
Domain
logical expression index: "ae"
Referential
boundary: The
target chemical should be classified as Acid, aromatic attach [-COOH]
AND Alcohol, olefinic attach [-OH] AND 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 Aromatic Carbon [C] AND Azo [-N=N-] AND Carbonyl, aliphatic attach
[-C(=O)-] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one
aromatic attach [-C(=O)-] AND Hydroxy, sulfur attach [-OH] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, two or tree
olefinic attach [>N-] AND No functional group found AND Olefinic carbon
[=CH- or =C<] AND Suflur {v+4} or {v+6} AND Sulfate, linear [-O-SO2-O-]
AND Sulfinic acid [-S(=O)OH] AND Sulfite, linear [-OS(=O)O-] AND
Sulfonic [SO2(-OH)-O] by Organic functional groups (US EPA)
Domain
logical expression index: "af"
Referential
boundary: The
target chemical should be classified as Amide, aromatic attach [-C(=O)N]
OR Amino Triazine/Pyrazine/Pyrimidine by Organic functional groups (US
EPA)
Domain
logical expression index: "ag"
Referential
boundary: The
target chemical should be classified as Acid, aromatic attach [-COOH]
AND Alcohol, olefinic attach [-OH] AND 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 Aromatic Carbon [C] AND Azo [-N=N-] AND Carbonyl, aliphatic attach
[-C(=O)-] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one
aromatic attach [-C(=O)-] AND Hydroxy, sulfur attach [-OH] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, two or tree
olefinic attach [>N-] AND No functional group found AND Olefinic carbon
[=CH- or =C<] AND Suflur {v+4} or {v+6} AND Sulfate, linear [-O-SO2-O-]
AND Sulfinic acid [-S(=O)OH] AND Sulfite, linear [-OS(=O)O-] AND
Sulfonic [SO2(-OH)-O] by Organic functional groups (US EPA)
Domain
logical expression index: "ah"
Referential
boundary: The
target chemical should be classified as Hydroxy, aliphatic attach [-OH]
by Organic functional groups (US EPA)
Domain
logical expression index: "ai"
Referential
boundary: The
target chemical should be classified as Acid, aromatic attach [-COOH]
AND Alcohol, olefinic attach [-OH] AND 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 Aromatic Carbon [C] AND Azo [-N=N-] AND Carbonyl, aliphatic attach
[-C(=O)-] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one
aromatic attach [-C(=O)-] AND Hydroxy, sulfur attach [-OH] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, two or tree
olefinic attach [>N-] AND No functional group found AND Olefinic carbon
[=CH- or =C<] AND Suflur {v+4} or {v+6} AND Sulfate, linear [-O-SO2-O-]
AND Sulfinic acid [-S(=O)OH] AND Sulfite, linear [-OS(=O)O-] AND
Sulfonic [SO2(-OH)-O] by Organic functional groups (US EPA)
Domain
logical expression index: "aj"
Referential
boundary: The
target chemical should be classified as Nitrogen, hydrogen attach {v+5}
by Organic functional groups (US EPA)
Domain
logical expression index: "ak"
Referential
boundary: The
target chemical should be classified as Acid, aromatic attach [-COOH]
AND Alcohol, olefinic attach [-OH] AND 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 Aromatic Carbon [C] AND Azo [-N=N-] AND Carbonyl, aliphatic attach
[-C(=O)-] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one
aromatic attach [-C(=O)-] AND Hydroxy, sulfur attach [-OH] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Nitrogen, two or tree
olefinic attach [>N-] AND No functional group found AND Olefinic carbon
[=CH- or =C<] AND Suflur {v+4} or {v+6} AND Sulfate, linear [-O-SO2-O-]
AND Sulfinic acid [-S(=O)OH] AND Sulfite, linear [-OS(=O)O-] AND
Sulfonic [SO2(-OH)-O] by Organic functional groups (US EPA)
Domain
logical expression index: "al"
Referential
boundary: The
target chemical should be classified as Olefinic carbon [=CH2] by
Organic functional groups (US EPA)
Domain
logical expression index: "am"
Referential
boundary: The
target chemical should be classified as Aniline AND Aryl AND Azo AND
Carboxamide AND Carboxylic acid AND No functional group found AND
Overlapping groups AND Sulfate AND Sulfone by Organic Functional groups
(nested)
Domain
logical expression index: "an"
Referential
boundary: The
target chemical should be classified as Saturated heterocyclic amine by
Organic Functional groups (nested)
Domain
logical expression index: "ao"
Referential
boundary: The
target chemical should be classified as Aniline AND Aryl AND Azo AND
Carboxamide AND Carboxylic acid AND No functional group found AND
Overlapping groups AND Sulfate AND Sulfone by Organic Functional groups
(nested)
Domain
logical expression index: "ap"
Referential
boundary: The
target chemical should be classified as Lactams by Organic Functional
groups (nested)
Domain
logical expression index: "aq"
Referential
boundary: The
target chemical should be classified as Amide [-C(=O)-N or -C(=S)-N]
AND Aromatic acid [-C(=O)-OH] AND Aromatic amine [-NH2 or -NH-]
AND Aromatic-H AND Azo group [-N=N-] AND -CH2- [linear] AND Methyl
[-CH3] AND Not calculated by Biodegradation fragments (BioWIN MITI)
Domain
logical expression index: "ar"
Referential
boundary: The
target chemical should be classified as Fluorine [-F] by Biodegradation
fragments (BioWIN MITI)
Domain
logical expression index: "as"
Referential
boundary: The
target chemical should be classified as No pKa value AND No pKb value by
Ionization at pH = 7.4
Domain
logical expression index: "at"
Referential
boundary: The
target chemical should be classified as Acidic [0,10) OR Acidic [30,40)
by Ionization at pH = 7.4
Domain
logical expression index: "au"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -1.32
Domain
logical expression index: "av"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.0414
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (sensitising)
- Additional information:
Skin sensitization
In different studies, 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (94158-82-4) has been investigated for potential of skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pig and human for target chemical 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (94158-82-4) and its structurally similar read across substancesReactive Orange 12(70161-14-7)andSulfanilic Acid (121-57-3),the predicted data using the OECD QSAR toolbox has also been compared with the experimental data of read across.
The skin sensitization potential of 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (94158-82-4) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (94158-82-4) was predicted to be sensitizing to the skin of male and female BFA guinea pig.
Also these results are further supported by the experimental study conducted by NTRL (NTRL report, OTS0571820, 1992) for the structurally similar read across substance, Reactive Orange 12(70161-14-7) in guinea pig. The skin sensitization study of Reactive Orange 12(70161-14-7) was performed byon male and female Pirbright white guinea pig.20 animals in treated group while control group contains 20 animals 10/sex. All the animals provided with Standard guinea pigs pallets NAPAG No.830, Gossus BG and fresh carrots ad libitum. The test material dissolved in Physiological saline and used in dose concentration 0.1%. In induction phase, the animals received one injection every second days (except weekend) to a total of 10 intradermal injection of a fresh prepared 0.1% solution of test material in physiological saline.1stinduction injection on right flank and back while other induction injection given on only back. All the animals were observed 24hr after each induction injection for any skin reaction. 14 days after last induction injection, Challenge injection given using freshly prepared 0.1% test material in same vehicle on left flank and reactions were observed after 24hr While 10 days after the intradermal challenges injection, sub irritant doses of the test compound were applied epiecutaneously under occlusive dressing which was left in place for 24hr.Before examination, the reaction sites were depilated chemically. The two largest perpendicular diameter (in mm) were measured and by multiplication of these values a reaction volume was obtained (in µl) for each reading from each animals. The mean volume plus one standard deviation of the induction reaction observed in the individual animals in the first week was taken as representing the skin irritation threshold for each animal. Any challenge reaction greater than this threshold value in the induction period was graded as an allergic reaction and animals termed as positive. The number of positive animals in test group was compared with number of animals in the control group. Following the intra dermal challenge injection 20/20 treated animals showed positive response (compared with 0/19 control).Epicutaneous challenge result in 11/20 positive reaction to the test material (1/19 control positives).Hence the Reactive Orange 12(70161-14-7) was considered to be sensitizing in guinea pig.
Also these results are further supported by the experimental study conducted by D.A. Basketter and E.W. Scholes (Fd. Chem. Toxic .Vol. 30, No 1, pp.65-69,1992) for the structurally similar read across substance, Sulfanilic Acid (121-57-3) in guinea pig . The skin sensitization study of Sulfanilic Acid (121-57-3) was performed by Guinea pig maximisation test. Albino Dunkin Hartley weighted approximately 350g were used. Preliminary irritation tests were carried out to determine the concentration of the test material suitable for induction and challenge of sensitization.In induction phase, induction given using5%, concentration in polyethylene glycol 400/saline by intradermal route for 6 times on shoulder region. After 6-8 day epicutaneous application was carried out using 5% concentration in same vehicle applied on same site for 48hr as occluded patch. In challenge phase,10-14 days latter test substance in 5 % concentration in same vehicle was applied as occlusive patch on one flank for 24 hr. Challenge site were scored for erythema (Scale 0-3) and oedema 24 and 48 hr after removal of the patch. 90% animals were observed positive for skin sensitizing reaction after challenge application. Hence the Sulfanilic Acid (121-57-3) was considered to be skin sensitizing in guinea pig.
Thus based on the above predictions on 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (94158-82-4) as well as its read across and applying weight of evidence, it can be concluded 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (94158-82-4) is a skin sensitizer. Thus comparing the above studies with the criteria of CLP regulation, 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (94158-82-4) can be classified positive for skin sensitization.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Thus comparing the above studies with the criteria of CLP regulation, 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (94158-82-4) can be classified positive for skin sensitization.
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