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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
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: screening tests
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- The supporting QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR tool box v.3.4
- GLP compliance:
- not specified
- 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) - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Microorganisms
- Duration of test (contact time):
- 28 d
- Parameter followed for biodegradation estimation:
- other: BOD
- Key result
- Parameter:
- other: (BOD)
- Value:
- 10.5
- Sampling time:
- 28 d
- Remarks on result:
- other: other details not available
- Details on results:
- Perccent biodegradation of test chemical 5-acetamido-2-aminobenzenesulphonic acid estimated was 10.5 % by considering BOD as Parameter in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- Percent biodegradation of test chemical 5-acetamido-2-aminobenzenesulphonic acid estimated was 10.5 % by considering BOD as parameter and microorganisms as inoculum in 28 days. Therefore it is concluded that test chemical 5-acetamido-2-aminobenzenesulphonic acid is not readily biodegradable.
- Executive summary:
Biodegradability of test chemical 5-acetamido-2-aminobenzenesulphonic acid (CAS no. 96-78-6) is predicted using OECD QSAR tool box v.3.4 using log Kow as primary descriptor. Percent biodegradation of test chemical 5-acetamido-2-aminobenzenesulphonic acid estimated was 10.5 % by considering BOD as parameter and microorganisms as inoculum in 28 days. Therefore it is concluded that test chemical 5-acetamido-2-aminobenzenesulphonic acid is not readily biodegradable.
Reference
The
prediction was based on dataset comprised from the following
descriptors: BOD
Estimation method: Takes average value from the 6 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 "k" )
)
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 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: "g"
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 and Trihydroxybenzenes OR AN2 >> Michael-type
addition on alpha, beta-unsaturated carbonyl compounds OR AN2 >>
Michael-type addition on alpha, beta-unsaturated carbonyl compounds >>
Four- and Five-Membered Lactones OR AN2 >> Schiff base formation by
aldehyde formed after metabolic activation OR AN2 >> Schiff base
formation by aldehyde formed after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR AN2 >> Shiff base formation after aldehyde
release OR AN2 >> Shiff base formation after aldehyde release >>
Specific Acetate Esters OR No alert found OR Non-covalent interaction OR
Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> Amino Anthraquinones OR Non-covalent
interaction >> DNA intercalation >> Coumarins OR Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
and Aminoalkylamine Side Chain OR Non-covalent interaction >> DNA
intercalation >> Fused-Ring Primary Aromatic Amines OR Non-covalent
interaction >> DNA intercalation >> Quinones and Trihydroxybenzenes OR
Radical >> Generation of ROS by glutathione depletion (indirect) OR
Radical >> Generation of ROS by glutathione depletion (indirect) >>
Haloalkanes Containing Heteroatom OR Radical >> Radical mechanism via
ROS formation (indirect) >> Amino Anthraquinones OR Radical >> Radical
mechanism via ROS formation (indirect) >> Coumarins OR Radical >>
Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary
Aromatic Amines OR Radical >> Radical mechanism via ROS formation
(indirect) >> Geminal Polyhaloalkane Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> Nitro Azoarenes OR Radical >>
Radical mechanism via ROS formation (indirect) >> Nitroaniline
Derivatives OR Radical >> Radical mechanism via ROS formation (indirect)
>> Nitroarenes with Other Active Groups OR Radical >> Radical mechanism
via ROS formation (indirect) >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids OR Radical >> Radical mechanism via ROS formation
(indirect) >> p-Aminobiphenyl Analogs OR Radical >> Radical mechanism
via ROS formation (indirect) >> Polynitroarenes OR Radical >> Radical
mechanism via ROS formation (indirect) >> Quinones and
Trihydroxybenzenes OR SN1 >> Nucleophilic attack after carbenium ion
formation OR SN1 >> Nucleophilic attack after carbenium ion formation >>
Specific Acetate Esters 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 >> Fused-Ring Primary Aromatic Amines OR SN1 >>
Nucleophilic attack after nitrenium ion formation >> p-Aminobiphenyl
Analogs OR SN1 >> Nucleophilic attack after reduction and nitrenium ion
formation OR SN1 >> Nucleophilic attack after reduction and nitrenium
ion formation >> Nitro Azoarenes OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Nitroaniline Derivatives OR SN1
>> Nucleophilic attack after reduction and nitrenium ion formation >>
Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl
Ethers and Nitrobenzoic Acids OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Polynitroarenes OR SN2 OR SN2
>> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >>
Acylation involving a leaving group after metabolic activation OR SN2 >>
Acylation involving a leaving group after metabolic activation >>
Geminal Polyhaloalkane Derivatives OR SN2 >> Alkylation, nucleophilic
substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic
substitution at sp3-carbon atom >> Haloalkanes Containing Heteroatom OR
SN2 >> Alkylation, ring opening SN2 reaction OR SN2 >> Alkylation, ring
opening SN2 reaction >> Four- and Five-Membered Lactones OR SN2 >>
Direct acting epoxides formed after metabolic activation OR SN2 >>
Direct acting epoxides formed after metabolic activation >> Coumarins OR
SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Vicinal Dihaloalkanes
OR SN2 >> Internal SN2 reaction with aziridinium and/or cyclic sulfonium
ion formation (enzymatic) OR SN2 >> Internal SN2 reaction with
aziridinium and/or cyclic sulfonium ion formation (enzymatic) >> Vicinal
Dihaloalkanes OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR
SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes
Containing Heteroatom OR SN2 >> Nucleophilic substitution at sp3 Carbon
atom >> Specific Acetate Esters OR SN2 >> Nucleophilic substitution at
sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >>
Nucleophilic substitution at sp3 carbon atom after thiol (glutathione)
conjugation >> Geminal Polyhaloalkane Derivatives 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.1.4
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Strong binder, NH2 group by
Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Moderate binder, NH2 group OR
Non binder, impaired OH or NH2 group OR Weak binder, NH2 group OR Weak
binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 222
Da
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 338
Da
Description of key information
Biodegradability of test chemical 5-acetamido-2-aminobenzenesulphonic acid (CAS no. 96-78-6) is predicted using OECD QSAR tool box v.3.4 using log Kow as primary descriptor. Percent biodegradation of test chemical 5-acetamido-2-aminobenzenesulphonic acid estimated was 10.5 % by considering BOD as parameter and microorganisms as inoculum in 28 days. Therefore it is concluded that test chemical 5-acetamido-2-aminobenzenesulphonic acid is not readily biodegradable.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
Predicted data for the target compound 5-acetamido-2-aminobenzenesulphonic acid (CAS No: 96-78-6) and supporting weight of evidence studies for its read across substance were reviewed for the biodegradation end point which are summarized as below.
Biodegradability of test chemical 5-acetamido-2-aminobenzenesulphonic acid (CAS no. 96-78-6) is predicted using OECD QSAR tool box v.3.4 using log Kow as primary descriptor. Percent biodegradation of test chemical 5-acetamido-2-aminobenzenesulphonic acid estimated was 10.5 % by considering BOD as parameter and microorganisms as inoculum in 28 days. Therefore it is concluded that test chemical 5-acetamido-2-aminobenzenesulphonic acid is not readily biodegradable.
Another prediction done by using Estimation Programs Interface Suite (EPI suite, 2017) to predict the biodegradation potential of the test chemical 5-acetamido-2-aminobenzenesulphonic acid (CAS No: 96 -78 -6) in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical 5-acetamido-2-aminobenzenesulphonic acid is not readily biodegradable.
In a supporting weight of evidence study for read across chemical 3-Aminobenzene sulphonic acid (CAS no. 121-47-1) from authoritative database (J Check, 2017) biodegradation test was conducted by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analyzed by using three parameters that are O2 consumption (BOD), TOC removal and test material analysis by UV vis. The initial concentration of read across chemical was 100 mg/L and equipment used in the study used was of standard type. After 4 weeks read across chemical showed 1.1 % degradation by O2 Consumption (BOD) parameter and less than 0.0 % degradation by both TOC removal and Test material analysis by UV vis parameter so it is concluded that read across chemical 3-Aminobenzene sulphonic acid is not readily biodegradable.
In another supporting weight of evidence study for read across chemical 2-amino-5-methylbenzene sulfonic acid (CAS no. 88-44-8) from same source as mentioned above (J Check, 2017) biodegradation experiment was performed by taking activated sludge as inoculums at 30 mg/L concentration. Biodegradation was analyzed by using three parameters that are O2 consumption (BOD), TOC removal and test material analysis by UV vis. The initial concentration of read across chemical was 100 mg/L and equipment used in the study was of standard type. After 2 weeks read across chemical showed 0.0 % degradation by O2 Consumption (BOD) parame ter and less than 0.0 % degradation by both TOC removal and Test material analysis by UV vis parameter so it is concluded that read across chemical 2-amino-5-methylbenzene sulfonic acid is not readily biodegradable.
On the basis of above results for target chemical 5-acetamido-2-aminobenzenesulphonic acid (CAS No: 96-78-6) (from OECD QSAR tool box v3.4 and EPI suite, 2017) and for its read across substance (from authoritative database), it is concluded that the test substance 5-acetamido-2-aminobenzenesulphonic acid (CAS No: 96-78-6) can be expected to be not readily biodegradable in nature.
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