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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 Irritation:
The dermal irritation potential of 4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor.
4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt was estimated to be not irritating to the skin of rabbits.
Based on the estimated result; 4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt can be considered not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Eye Irritation:
The ocular irritation potential of 4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor.
4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated result; 4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt can be considered not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: 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:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: 4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt
- IUPAC name: 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium
- Molecular formula: C16H18N4O10S3.x-Na
- Molecular weight: 566.4984 g/mole
- Smiles:S(=O)(=O)(c1cc(c(cc1N)NC(=O)C)/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1)[O-].[Na+].[Na+]
- Inchl: 1S/C16H18N4O10S3.2Na/c1-10(21)18-14-8-13(17)16(32(24,25)26)9-15(14)20-19-11-2-4-12(5-3-11)31(22,23)7-6-30-33(27,28)29;;/h2-5,8-9H,6-7,17H2,1H3,(H,18,21)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b20-19+;;
- Substance type: Organic
- Physical state: - Species:
- rabbit
- Strain:
- not specified
- Details on test animals or test system and environmental conditions:
- no data available
- Type of coverage:
- occlusive
- Preparation of test site:
- not specified
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- 0.5ml
- Duration of treatment / exposure:
- 4 hours
- Observation period:
- 24 and 48 hours
- Number of animals:
- 6
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 24/48 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No signs of irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt was estimated to be not irritating to the skin of rabbits.- Executive summary:
The dermal irritation potential of 4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor.
4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt was estimated to be not irritating to the skin of rabbits.
Based on the estimated result; 4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt can be considered not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode 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 (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and "k" )
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and "r" )
and ("s"
and "t" )
)
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 No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinones OR AN2 >> Carbamoylation after isocyanate
formation OR AN2 >> Carbamoylation after isocyanate formation >>
N-Hydroxylamines OR Non-covalent interaction OR Non-covalent interaction
>> DNA intercalation OR Non-covalent interaction >> DNA intercalation >>
Amino Anthraquinones OR Non-covalent interaction >> DNA intercalation >>
DNA Intercalators with Carboxamide Side Chain OR Non-covalent
interaction >> DNA intercalation >> Quinones OR Radical OR Radical >>
Radical mechanism via ROS formation (indirect) OR Radical >> Radical
mechanism via ROS formation (indirect) >> Amino Anthraquinones OR
Radical >> Radical mechanism via ROS formation (indirect) >>
N-Hydroxylamines OR Radical >> Radical mechanism via ROS formation
(indirect) >> Nitroarenes with Other Active Groups OR Radical >> Radical
mechanism via ROS formation (indirect) >> Quinones OR Radical >> Radical
mechanism via ROS formation (indirect) >> Single-Ring Substituted
Primary Aromatic Amines OR SN1 OR SN1 >> Nucleophilic attack after
diazonium or carbenium ion formation OR SN1 >> Nucleophilic attack after
diazonium or carbenium ion formation >> Nitroarenes with Other Active
Groups OR SN1 >> Nucleophilic attack after metabolic nitrenium ion
formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion
formation >> Amino Anthraquinones OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation >> N-Hydroxylamines OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation >>
Single-Ring Substituted Primary Aromatic Amines OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Nitroarenes with Other Active Groups OR SN2 OR SN2 >> SN2 attack on
activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon
Csp3 or Csp2 >> Nitroarenes with Other Active Groups by DNA binding by
OASIS v.1.3
Domain
logical expression index: "i"
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: "j"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Non binder, without OH or NH2 group by
Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
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 Metalloids by Groups
of elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr AND Group 14 - Carbon C AND Group 15 - Nitrogen N AND
Group 16 - Oxygen O AND Group 16 - Sulfur S by Chemical elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Group 15 - Phosphorus P by
Chemical elements
Domain
logical expression index: "p"
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
Sulfate AND Sulfone by Organic Functional groups
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Alcohol OR Alkane branched with
quaternary carbon OR Alkene OR Alkyl arenes OR Dianilines OR Dihydroxyl
group OR Formylamino OR Ketone OR Nitrile OR Precursors quinoid
compounds OR Sarcosine by Organic Functional groups
Domain
logical expression index: "r"
Similarity
boundary:Target:
[Na]_CC(=O)Nc1cc(N)c(C(O)=O)cc1N=Nc1ccc(S(=O)(=O)CCOS(O)(=O)=O)cc1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -6.86
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.487
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: 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:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: 4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt
- IUPAC name: 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium
- Molecular formula: C16H18N4O10S3.x-Na
- Molecular weight: 566.4984 g/mole
- Smiles:S(=O)(=O)(c1cc(c(cc1N)NC(=O)C)/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1)[O-].[Na+].[Na+]
- Inchl: 1S/C16H18N4O10S3.2Na/c1-10(21)18-14-8-13(17)16(32(24,25)26)9-15(14)20-19-11-2-4-12(5-3-11)31(22,23)7-6-30-33(27,28)29;;/h2-5,8-9H,6-7,17H2,1H3,(H,18,21)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b20-19+;;
- Substance type: Organic
- Physical state: - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or tissues and environmental conditions:
- no data available
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 100 mg
- Duration of treatment / exposure:
- single exposure
- Observation period (in vivo):
- 72 hours
- Duration of post- treatment incubation (in vitro):
- no data available
- Number of animals or in vitro replicates:
- 3
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- no signs of irritation observed
- Interpretation of results:
- other: not irritating
- Conclusions:
- 4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt was estimated to be not irritating to the eyes of New Zealand White rabbits.
- Executive summary:
The ocular irritation potential of 4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor.
4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt was estimated to be not irritating to the eyes of New Zealand White rabbits.
Based on the estimated result; 4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt can be considered not irritating to skin and can be classified under the category “Not Classified” as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 6 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 (
not "l")
)
)
and "m" )
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and "r" )
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and "x" )
)
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 No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinones OR AN2 >> Carbamoylation after isocyanate
formation OR AN2 >> Carbamoylation after isocyanate formation >>
N-Hydroxylamines OR Non-covalent interaction OR Non-covalent interaction
>> DNA intercalation OR Non-covalent interaction >> DNA intercalation >>
Amino Anthraquinones OR Non-covalent interaction >> DNA intercalation >>
DNA Intercalators with Carboxamide Side Chain OR Non-covalent
interaction >> DNA intercalation >> Quinones OR Radical OR Radical >>
Radical mechanism via ROS formation (indirect) OR Radical >> Radical
mechanism via ROS formation (indirect) >> Amino Anthraquinones OR
Radical >> Radical mechanism via ROS formation (indirect) >>
N-Hydroxylamines OR Radical >> Radical mechanism via ROS formation
(indirect) >> Nitroarenes with Other Active Groups OR Radical >> Radical
mechanism via ROS formation (indirect) >> Quinones OR Radical >> Radical
mechanism via ROS formation (indirect) >> Single-Ring Substituted
Primary Aromatic Amines OR SN1 OR SN1 >> Nucleophilic attack after
diazonium or carbenium ion formation OR SN1 >> Nucleophilic attack after
diazonium or carbenium ion formation >> Nitroarenes with Other Active
Groups OR SN1 >> Nucleophilic attack after metabolic nitrenium ion
formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion
formation >> Amino Anthraquinones OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation >> N-Hydroxylamines OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation >>
Single-Ring Substituted Primary Aromatic Amines OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Nitroarenes with Other Active Groups OR SN2 OR SN2 >> SN2 attack on
activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon
Csp3 or Csp2 >> Nitroarenes with Other Active Groups by DNA binding by
OASIS v.1.3
Domain
logical expression index: "i"
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: "j"
Referential
boundary: The
target chemical should be classified as Acylation 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 to
Quinones and Quinone-type Chemicals 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 SN1 >> Iminium Ion Formation OR SN1 >>
Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium
Ion formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >>
Primary aromatic amine by DNA binding by OECD
Domain
logical expression index: "k"
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: "l"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Non binder, without OH or NH2 group OR
Weak binder, NH2 group by Estrogen Receptor Binding
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 Alkali Earth AND Non-Metals by
Groups of elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr AND Group 14 - Carbon C AND Group 15 - Nitrogen N AND
Group 16 - Oxygen O AND Group 16 - Sulfur S by Chemical elements
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Group 15 - Phosphorus P by
Chemical elements
Domain
logical expression index: "r"
Similarity
boundary:Target:
[Na]_CC(=O)Nc1cc(N)c(C(O)=O)cc1N=Nc1ccc(S(=O)(=O)CCOS(O)(=O)=O)cc1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "s"
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: "t"
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) >> Alkylamide or thioamide analogs OR Known
precedent reproductive and developmental toxic potential OR Metal atoms
were identified by DART scheme v.1.0
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as ECHA PR AND EINECS AND NICNAS
AND REACH ECB by Inventory Affiliation
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as METI Japan by Inventory
Affiliation
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -2.47
Domain
logical expression index: "x"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.233
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin Irritation:
In different studies, 4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt has been investigated for potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemical and its structurally similar read across substances, disodium 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate [CAS: 3734-67-6] and 3-acetamido-5-amino-4-hydroxybenzenesulphonic acid[CAS: 40306-75-0]. The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the skin irritation potential was estimated for4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt. 4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium saltwas not irritating to rabbit skin.
This result is supported by theexperimental study conductedin an OECD GLP laboratory (Sustainability Support Services (Europe) AB has the letter of access) for thestructurally similar read across substance, disodium 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate [CAS: 3734-67-6]. The study was performed as per OECD Guidelines 402 and complying to the GLP procedures. 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.
The overall irritation score of the substance was determined to be 0 and no erythema and edema (skin irritation) were observed at the end of 14 days after patch removal. Hence, it was concluded that Disodium 8-acetamido-1-hydroxy-2-phenylazo-naphtalene-3,6-disulphonate was not-Irritating to the skin of rats under the experimental conditions tested .Thus it can be concluded that the substance, Disodium 8-acetamido-1-hydroxy-2-phenylazo-naphtalene-3,6-disulphonate can be classified under the category "Not Classified" as per CLP regulation.
The above results are further supported by the experimental study conducted in SSS sponsored lab(Sustainability Support Services (Europe) AB has letter of access, 2012), for the structurally similar read across substance, 3-acetamido-5-amino-4-hydroxybenzenesulphonic acid [CAS: 40306-75-0].The study was performed according to OECD 404. 3 female New Zealand White rabbits were used for the study. The animals were prepared 24 hrs prior to application of test product. The furs from the dorsal area of trunk of animals were removed with electric clippers exposing an area measuring approximately 6 cm2 of body surface area of animal. The care was taken such that abrasion penetrated the Stratum corneum only and not dermis. 0.5 gm of the test compound was applied on a small area 6 square cms of the intact test site. Each site of application was covered with an impervious dressing which was secured with an adhesive tape. The animals were housed individually and restrained by the use of plastic collars. After patch removal [4 hours later] the unabsorbed test chemical was removed and the test site was washed with lukewarm water. The intact skin site of application was observed for erythema and edema at 1, 24,48 and 72 hours till 14 days after application and scored according to Draize method.
3-acetamido-5-amino-4-hydroxybenzenesulphonic acid did not produce erythema or edema throughout the observation period of 14 days. The dermal irritation index was calculated to be 0.00. 3 -acetamido-5-amino-4-hydroxybenzenesulphonic acid did not produce any clinical signs of toxicity throughout the study.
Based on the score and observations, 3-acetamido-5-amino-4-hydroxybenzenesulphonic acid can be considered not irritating to skin and can be classified under the category 'Not Classified'.
Based on the available data for the target and read across substances and applying the weight of evidence approach, 4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt can be considered to be not irritating to skin.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Eye Irritation:
In different studies, 4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt has been investigated for potential for ocular irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemical and its closely related read across substances, D-Panthenol [CAS: 81-13-0] and 3-acetamido-5-amino-4-hydroxybenzenesulphonic acid[CAS: 40306-75-0]. The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated for4-acetamido-5-[[4-[[2 -(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt. 4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium saltwas not irritating to new Zealand White rabbit eyes.
This result is supported by the experimental study conducted in SSS sponsored lab (Sustainability Support Services (Europe) AB has letter of access, 2012), for the closely related read across substance, 3-acetamido-5-amino-4-hydroxybenzenesulphonic acid [CAS: 40306-75-0].The study was performed according to OECD 404. 3 female New Zealand White rabbits were used for the study. 0.1 gm of the test chemical was moistened with water was instilled in the conjunctival sac of rabbits after gently pulling the lower lid away from the eyeball. The other eye which remained untreated served as a control. The ocular lesions were evaluated at 1, 24, 48 and 72 hours after the treatment. The grades of ocular reactions (conjunctiva, cornea and iris) were recorded at each observation. To determine the reversibility of the effect the animals were observed normally for 21 days. Any other lesions in the eye viz pannus, staining were observed and scored accordingly. Examination of reactions was facilitated by use of biomicroscope and hand slit lamp. Individual animal weights before and during the study was observed. The overall irritation index of 3-acetamido-5-amino-4-hydroxybenzenesulphonic acid was 1.25 after 72 hours.
Also 3-acetamido-5-amino-4-hydroxybenzenesulphonic acid did not produce any clinical signs of toxicity throughout the examination period of 21 days. Hence, under the test conditions, 3-acetamido-5-amino-4-hydroxybenzenesulphonic acid can be concluded to be not irritating to New Zealand White rabbit eyes.
The above studies are supported by the experimental study summarized in Cosmetic Ingredient Review, 2017; for the closely related read across substance, D-Panthenol [CAS: 81-13 -0]. The study was performed as per OECD 405 Guidelines.50 μl of undiluted test chemical was instilled in to the conjunctival sac of 2 Vienna White rabbits.The other eye served as a saline-treated control. The treated eyes were not rinsed throughout the test. The eyes were observed for signs of irritation till 8 days. Slight corneal irritation was noted in the treated eyes, but effects were reversible after 2 days.
Hence, D-Panthenol can be considered not irritating to the eyes of rabbits.
Based on the estimated result; 4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt can be considered not irritating to eyes and can be classified under the category “Not Classified” as per CLP regulation.
Justification for classification or non-classification
Available studies for4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt suggests that it is not irritating to eyes and skin. Hence,4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt can be classified under the category “Not Classified” as per CLP regulation.
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