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EC number: 202-534-1 | CAS number: 96-78-6
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is from OECD QSAR toolbox version.3.4 and QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: predicted data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4 with log kow as the primary discriptors.
- GLP compliance:
- no
- Specific details on test material used for the study:
- - Name of test material: 5-acetamido-2-aminobenzenesulphonic acid
- IUPAC name: 2-amino-5-acetamidobenzene-1-sulfonic acid
- Molecular formula: C8H10N2O4S
- Molecular weight: 230.243 g/mole
- Smiles :O=C(Nc1ccc(N)c(S(=O)(=O)O)c1)C
- Inchl: 1S/C8H10N2O4S/c1-5(11)10-6-2-3-7(9)8(4-6)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)
- Substance type: Organic
- Physical state: Solid crystal powder (white to yellowish grey) - Analytical monitoring:
- no
- Vehicle:
- no
- Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 48 h
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 107.67 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- mobility
- Remarks on result:
- other: not toxic
- Conclusions:
- Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate was predicted 2-amo-5-acetamidobenzene-1-sulfonic acid (CAS: 96-78-6). Effect concentration i.e EC50 value was estimated to be 107.67 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the 2-amino-5-acetamidobenzene-1-sulfonic acid (CAS: 96-78-6) was likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate was predicted 2-amino-5-acetamidobenzene-1-sulfonic acid (CAS: 96-78-6). Effect concentration i.e EC50 value was estimated to be 107.67 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the 2-amino-5-acetamidobenzene-1-sulfonic acid (CAS: 96-78-6) was likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((("a"
or "b" or "c" or "d" or "e" )
and "f" )
and ("g"
and (
not "h")
)
)
and "i" )
and ("j"
and (
not "k")
)
)
and "l" )
and "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 Anilines (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Radical AND Radical >> Radical
mechanism via ROS formation (indirect) AND Radical >> Radical mechanism
via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic
Amines AND SN1 AND SN1 >> Nucleophilic attack after nitrenium ion
formation AND SN1 >> Nucleophilic attack after nitrenium ion formation
>> Single-Ring Substituted Primary Aromatic Amines by DNA binding by
OASIS v.1.4
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as 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 >>
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
AND AN2 >> Michael-type addition to quinoid structures >> Substituted
Anilines by Protein binding by OASIS v1.4
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 by Protein binding by
OECD
Domain
logical expression index: "f"
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: "g"
Referential
boundary: The
target chemical should be classified as No alert found by
Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Acyl halides (Genotox) OR
Aliphatic halogens (Genotox) OR alpha,beta-unsaturated carbonyls
(Genotox) OR Aromatic diazo (Genotox) OR Aromatic N-acyl amine (Genotox)
OR Azide and triazene groups (Genotox) OR Benzenesulfonic ethers,
methylation (Nongenotox) OR Dicarboximide (Nongenotox) OR Halogenated
benzene (Nongenotox) OR Hydrazine (Genotox) OR Imidazole, benzimidazole
(Nongenotox) OR Nitro-aromatic (Genotox) OR N-methylol derivatives
(Genotox) OR Polycyclic Aromatic Hydrocarbons (Genotox) OR Primary
aromatic amine,hydroxyl amine and its derived esters (Genotox) OR
Quinones (Genotox) OR Structural alert for genotoxic carcinogenicity OR
Structural alert for nongenotoxic carcinogenicity OR Structural alerts
for both genotoxic and nongenotoxic carcinogenicity OR Substituted
n-alkylcarboxylic acids (Nongenotox) by Carcinogenicity (genotox and
nongenotox) alerts by ISS
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Halogens by
Groups of elements
Domain
logical expression index: "l"
Similarity
boundary:Target:
CC(=O)Nc1ccc(N)c(S(O)(=O)=O)c1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "m"
Similarity
boundary:Target:
CC(=O)Nc1ccc(N)c(S(O)(=O)=O)c1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Stable form by Tautomers unstable
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Conjugated keto(scy) - 1,5-H
shift OR Conjugated ketoamine(scy) - 1,5-H shift by Tautomers unstable
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for skin sensitization by OASIS v1.4
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Acylation 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 by Protein binding alerts for skin
sensitization by OASIS v1.4
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -3.46
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -1.53
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate was predicted 2-amino-5-acetamidobenzene-1-sulfonic acid (CAS: 96-78-6). Effect concentration i.e EC50 value was estimated to be 107.67 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the 2-amino-5-acetamidobenzene-1-sulfonic acid (CAS: 96-78-6) was likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 107.67 mg/L
Additional information
Following studies includes predicted data and experimental data of target chemical and stucturally similar read across to conclude the
2-amino-5-acetamidobenzene-1-sulfonic acid (CAS: 96-78-6) toxicity towards aquatic invertebrate is summarized as below:
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate was predicted 2-amino-5-acetamidobenzene-1-sulfonic acid (CAS: 96-78-6). Effect concentration i.e EC50 value was estimated to be 107.67 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the 2-amino-5-acetamidobenzene-1-sulfonic acid (CAS: 96-78-6) was likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.
The above predicted data is supported by the experimental syudy of stucturally similar read across 4-aminobenzenesulfonic acid (CAS: 121 -57 -3) from chemosphere 1994, suggests that the Short term toxicity test was carried out for 48 h to study the effects of 4-aminobenzenesulfonic acid on aquatic invertebrate. The effective concentration EC50 to 50% of Daphnia magna for Sulfanilic acid in 24 hrs is 109.13 mg/l. It can be concluded that the Sulfanilic acid is not toxic to the aquatic environment and can be considered as per CLP regulation.
Similar study of anotherstucturally similar read across N,N'-ethylenebis[N-acetylacetamide](CAS: 10543-57-4) from the U.S. Environmental Protection Agency 1992 indicates that the Short-term toxicity to aquatic invertebrates test was carried out under static condition to study the effects of N,N'-ethylenebis[N-acetylacetamide on aquatic invertebrate.
The Effective concentration EC50 to 50% of5 Daphnia magna at 48 hr is1000 mg/l. It can be concluded that the N,N'-ethylenebis[N-acetylacetamide] is not toxic to the aquatic invertebrate.
Thus based on the effect concentrations which is in the range 107.67 mg/l to 1000 mg/Lgive the conclusion that test substance 2-amino-5-acetamidobenzene-1-sulfonic acid (CAS: 96-78-6) was likely to be not toxic to aquatic invertebrate at environmentally relevant concentrations and applying the weight of evidence approach it can be considered to be“not classified”as per the CLP classification criteria.
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