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EC number: 228-715-5 | CAS number: 6334-97-0
- 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:
- The data is predicted using the OECD QSAR toolbox version 3.3 with logKow as the primary descriptor.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): 7-acetamido-4-hydroxynaphthalene-2-sulfonic acid
- Molecular formula: C12H11NO5S
- Molecular weight: 281.2869 g/mol
- Smiles notation: CC(=O)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O
- InChl: 1S/C12H11NO5S/c1-7(14)13-9-2-3-11-8(4-9)5-10(6-12(11)15)19(16,17)18/h2-6,15H,1H3,(H,13,14)(H,16,17,18)
- Substance type: Organic
- Physical state: Solid - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Microorganisms
- Duration of test (contact time):
- 28 d
- Based on:
- not specified
- Parameter followed for biodegradation estimation:
- other: BOD
- Key result
- Parameter:
- other: BOD
- Value:
- 0.571
- Sampling time:
- 28 d
- Remarks on result:
- other: Other details not known
- Details on results:
- Test substance undergoes 0.57% degradation by BOD in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- under test conditions no biodegradation observed
- Conclusions:
- The test chemical 7-acetamido-4-hydroxynaphthalene-2-sulfonic acid was estimated to be not readily biodegradable in water.
- Executive summary:
Biodegradability of 7-acetamido-4-hydroxynaphthalene-2-sulfonic acid (CAS no. 6334 -97 -0) is predicted using QSAR toolbox version 3.3 with logKow as the primary descriptor. Test substance undergoes 0.57% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 7-acetamido-4-hydroxynaphthalene-2-sulfonic acid was estimated to be not readily biodegradable in water.
Reference
The
prediction was based on dataset comprised from the following
descriptors: BOD
Estimation method: Takes average value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
(((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and "n" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Strong binder, OH group by
Estrogen Receptor Binding
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >> Ester
aminolysis AND Acylation >> Ester aminolysis >> Amides by Protein
binding by OASIS v1.3
Domain
logical expression index: "c"
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: "d"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Amides AND
Phenol Amines AND Phenols by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Michael-type addition, quinoid
structures >> Quinones 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 AN2 >>
Shiff base formation for aldehydes OR AN2 >> Shiff base formation for
aldehydes >> Geminal Polyhaloalkane Derivatives 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 Side Chain OR Non-covalent interaction >> DNA intercalation
>> Fused-Ring Primary Aromatic Amines OR Non-covalent interaction >> DNA
intercalation >> Quinones OR Radical 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) 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)
>> Quinones OR Radical >> Radical mechanism via ROS formation (indirect)
>> Single-Ring Substituted Primary Aromatic Amines OR Radical >> ROS
formation after GSH depletion (indirect) OR Radical >> ROS formation
after GSH depletion (indirect) >> Quinoneimines OR SN1 OR SN1 >>
Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic
attack after carbenium ion formation >> Specific Acetate Esters 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 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 >> Nitro
Azoarenes OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific
Acetate Esters OR SN2 >> Acylation involving a leaving group OR SN2 >>
Acylation involving a leaving group >> Geminal Polyhaloalkane
Derivatives 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, 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 >> Alkylphosphates,
Alkylthiophosphates and Alkylphosphonates 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 by
DNA binding by OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as 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 Michael addition >> Polarised Alkenes-Michael addition
OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha,
beta- unsaturated amides OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR SN1 OR
SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >>
Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >>
Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion
formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >>
Tertiary aromatic amine by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Strong binder, OH 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, non cyclic structure 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 Acid moiety AND Amides AND
Phenol Amines AND Phenols by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Esters OR Neutral Organics OR
Phenols, Poly OR Salt by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 206
Da
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 327
Da
Description of key information
Biodegradability of 7-acetamido-4-hydroxynaphthalene-2-sulfonic acid (CAS no. 6334 -97 -0) is predicted using QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. Test substance undergoes 0.57% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 7-acetamido-4-hydroxynaphthalene-2-sulfonic acid was estimated to be not readily biodegradable in water.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
Various predicted data for the target compound 7-acetamido-4-hydroxynaphthalene-2-sulfonic acid (CAS No. 6334-97-0) and supporting weight of evidence studies for its closest read across substance with logKow as the primary descriptor were reviewed for the biodegradation end point which are summarized as below:
In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical 7-acetamido-4-hydroxynaphthalene-2-sulfonic acid(CAS No. 6334-97-0) was estimated.Test substance undergoes 0.57% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 7-acetamido-4-hydroxynaphthalene-2-sulfonic acid was estimated to be not readily biodegradable in water.
In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound7-acetamido-4-hydroxynaphthalene-2-sulfonic acid(CAS No. 6334-97-0) in the presence of mixed populations of environmental microorganisms was estimated. 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 7-acetamido-4-hydroxynaphthalene-2-sulfonic acid is expected to be not readily biodegradable.
In a supporting weight of evidence study from authoritative database (J-CHECK, HSDB, 2017 and EnviChem, 2014) for the read across chemical 2, 4, 4’ – Trichloro – 2’-hydroxy diphenyl ether (CAS no. 3380-34-5), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance 2, 4, 4’ – Trichloro – 2’-hydroxy diphenyl ether. The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I)) under aerobic conditions. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of substance2, 4, 4’ – Trichloro – 2’-hydroxy diphenyl etherwas determined to be 0 and 1% by BOD and HPLC parameter in 28 days. Thus, based on percentage degradation, 2, 4, 4’ – Trichloro – 2’-hydroxy diphenyl ether is considered to be not readily biodegradable in nature.
Another biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance 2, 4 – Dibromophenol (CAS no. 615-58-7) (J-CHECK and HSDB, 2017). The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I)) under aerobic conditions. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of read across substance 2, 4 – Dibromophenol was determined to be0 and 2% by BOD and HPLC parameter in 28 days. Thus, based on percentage degradation,2, 4 – Dibromophenol is considered to be not readily biodegradable in nature.
For the read across chemical (2-hydroxy-4-(octyloxy)phenyl)(phenyl)methanone (CAS no. 1843-05-6), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across chemical (2-hydroxy-4-(octyloxy)phenyl)(phenyl)methanone (HSDB, 2017). The study was performed according to OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test) under aerobic conditions. Non-adapted activated sludge was used as a test inoculum during the study. Initial test substance conc. used in the study were 10.7 and 20.2 mg/l, respectively. The percentage degradation of substance (2 -hydroxy-4 -(octyloxy)phenyl)(phenyl) methanone was determined to be 5 -6% by using CO2 evolution parameter after 28 days. Thus, based on percentage degradation, (2 -hydroxy-4 -(octyloxy)phenyl)(phenyl)methanone is considered to be not readily biodegradable in nature.
In a supporting weight of evidence study from authoritative database (SRC PhysProp Database, 2017) and secondary source (HPVIS, 2017) for the read across chemical 2,4-bis(1,1-dimethylethyl)phenol (CAS no. 96-76-4),biodegradation experiment was conducted using method "BOD test for insoluble substances" for 28 days for evaluating the percentage biodegradability of read across substance 2,4 -bis(1,1 -dimethylethyl)phenol under aerobic conditions. Non-adapted activated sludge was used as a test inoculum for the study. Initial test chemical concentration used for the study was 34.5 mg/l. The percentage degradation of substance 2,4 -bis(1,1 -dimethylethyl)phenol was determined to be 2% by BOD parameter in 28 days. Thus, based on percentage degradation, 2,4 -bis(1,1 -dimethylethyl)phenol is considered to be not readily biodegradable in nature.
On the basis of above results for target chemical 7-acetamido-4-hydroxynaphthalene-2-sulfonic acid(from OECD QSAR toolbox version 3.3 and EPI suite, 2017) and for its read across substance (from authoritative database J-CHECK, HSDB, EnviChem, SRC PhysProp Database and secondary source HPVIS), it can be concluded that the test substance 7-acetamido-4-hydroxynaphthalene-2-sulfonic acid can be expected to be not readily biodegradable in nature.
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