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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
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 3.3 and he QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: 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 - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Daphnia magna
- Details on test organisms:
- - Common name: Water flea
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Hardness:
- Total hardness as CaCO3: 171 mg/L
- Test temperature:
- 19.7 - 20.8 °C
- pH:
- 7.0 - 7.6
- Dissolved oxygen:
- 70 - 99 % (air saturated value)
- Nominal and measured concentrations:
- Estimated data
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 276.415 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- Remarks on result:
- other: Nontoxic
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Based on the intoxication of daphnia magna due to the exposure of chemical 7-acetamido-4-hydroxynaphthalene-2-sulfonic acid for 48hrs, the EC50 was 276.414 mg/l.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Daphnia magna predicted for 7-acetamido-4-hydroxynaphthalene-2-sulfonic acid (6334-97-0).The EC50 value was estimated to be 276.414 mg/l when 7-acetamido-4-hydroxynaphthalene-2-sulfonic exposed to Daphnia magna for 48 hrs. Based on this value it can be concluded that the substance7-acetamido-4-hydroxy-naphthalene-2-sulfonicis considered to be not toxic to aquatic environment as per the criteria mentioned in CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 5 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 "l" )
and "m" )
and "n" )
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and "t" )
)
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 >> 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 >> Coumarins OR
Non-covalent interaction >> DNA intercalation >> DNA Intercalators with
Carboxamide Side Chain OR Non-covalent interaction >> DNA intercalation
>> Quinones OR Non-specific OR Non-specific >> Incorporation into
DNA/RNA, due to structural analogy with nucleoside bases OR
Non-specific >> Incorporation into DNA/RNA, due to structural analogy
with nucleoside bases >> Specific Imine and Thione Derivatives OR
Radical OR Radical >> Generation of reactive oxygen species OR Radical
>> Generation of reactive oxygen species >> Thiols 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 by ROS formation
OR Radical >> Radical mechanism by ROS formation >> Polynitroarenes OR
Radical >> Radical mechanism via ROS formation (indirect) OR Radical >>
Radical mechanism via ROS formation (indirect) >> Coumarins OR Radical
>> Radical mechanism via ROS formation (indirect) >> Geminal
Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Hydrazine Derivatives 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) >> Quinones OR Radical >> Radical mechanism via ROS
formation (indirect) >> Specific Imine and Thione Derivatives OR SN1 OR
SN1 >> Carbenium ion formation OR SN1 >> Carbenium ion formation >>
Alpha-Haloethers 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 reduction and nitrenium ion formation 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 >> Polynitroarenes OR SN1 >> Nucleophilic substitution on
diazonium ions OR SN1 >> Nucleophilic substitution on diazonium ions >>
Specific Imine and Thione Derivatives 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 >> Direct acting epoxides formed after metabolic activation >>
Quinoline Derivatives 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 OR SN2 >> SN2 at an activated carbon atom OR
SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives OR SN2
>> SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >>
Alpha-Haloethers 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: "g"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as High reactive OR High reactive
>> Activated haloarenes OR Moderate reactive OR Moderate reactive >>
Five-membered heterocyclic urea by DPRA Cysteine peptide depletion
Domain
logical expression index: "i"
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: "j"
Referential
boundary: The
target chemical should be classified as Haloimides by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS 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 Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as 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: "p"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr OR Group 17 - Halogens F OR Group 17 - Halogens
F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Benzene/ Naphthalene sulfonic
acids (Less susceptible) Rank C by Repeated dose (HESS)
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Aliphatic nitriles
(Hepatotoxicity) Rank B by Repeated dose (HESS)
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -2.36
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.49
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Daphnia magna predicted for 7-acetamido-4-hydroxynaphthalene-2-sulfonic acid (6334-97-0).The EC50 value was estimated to be 276.414 mg/l when 7-acetamido-4-hydroxynaphthalene -2-sulfonic exposed to Daphnia magna for 48 hrs. Based on this value it can be concluded that the substance 7-acetamido-4-hydroxy-naphthalene-2-sulfonicis considered to be not toxic to aquatic environment as per the criteria mentioned in CLP regulation.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 276.414 mg/L
Additional information
Short term toxicity to aquatic invertebrates:
Various predicted data for the target compound 7-acetamido-4-hydroxynaphthalene-2-sulfonic acid (6334-97-0) and supporting weight of evidence studies for its closest read across substance with log Kow as the primary descriptor were reviewed for the toxicity on the invertebrates end point which are summarized as below:
In a prediction done by SSS (2017), using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Daphnia magna predicted for 7-acetamido-4-hydroxynaphthalene-2-sulfonic acid (6334-97-0).The EC50 value was estimated to be 276.414 mg/l when 7-acetamido-4-hydroxynaphthalene- 2-sulfonic exposed to Daphnia magna for 48 hrs. Based on this value it can be concluded that the substance 7-acetamido-4-hydroxy-naphthalene-2-sulfonicis considered to be not toxic to aquatic environment as per the criteria mentioned in CLP regulation.
In second prediction using the Danish QSAR, 2017, Based on the average value of both models (Leadscope Enterprise model and SciMatics SciQSAR model), the result were predicted in Battery model. Based on the QSAR prediction done using the Danish (Q) SAR Database, the 48 hours EC50 was estimated to be 745.3098 mg/l on Daphnia Magna for substance 7-acetamido-4-hydroxy- naphthalene-2-sulfonic acid with immobilization effects. Thus based on this value it can be concluded that the substance 7-acetamido-4-hydroxynaphthalene -2-sulfonic acid can be classified as nontoxic as per the criteria of CLP regulation.
Similarly in a supporting weight of evidence study from ABITEC report 2016 for read across chemical 4-amino-5-hydroxynaphthalene-1,7-disulphonic acid (130-23-4) toxicity experiment was conducted for evaluating the effect of read across substance. Determination of the inhibition of the mobility of daphnids was carried out with the substance 4-amino-5-hydroxynaphthalene-1,7-disulphonic acid according to OECD Guideline 202. The test substance was tested at the concentrations of 0 for 3 controls and 5, 10, 25, 100, 200 mg/L for test chemical. Effects on immobilisation were observed for 48 hours. The median effective concentration (EC50) for the test substance, 4-amino-5-hydroxynaphthalene-1,7-disulphonic acid, in Daphnia magna was determined to be 500 mg/L for immobilisation effects. This value indicates that the substance 4-amino-5-hydroxynaphthalene-1,7-disulphonic acid is likely to be non-hazardous to aquatic invertebrates and cannot be classified as toxic as per the CLP criteria.
In the third weight of evidence study for the RA chemical (123-33-1) HSDB, ECOTOX toxicity was studied. Short term toxicity of Maleic hydrazide (1,2-Dihydro-3,6-pyridazinedione) on the growth of daphnia magna was studied for 48 hrs. Test was performed by static system on 1 ins age of daphnia. Based on the intoxication of daphnia magna by the exposure of Maleic hydrazide (1,2-Dihydro-3,6-pyridazinedione) the EC50 was 107.5 mg/l. Based on the EC50 value Maleic hydrazide (1,2-Dihydro-3,6-pyridazinedione) was not toxic and cannot be consider as classified as toxic to aquatic environment as per the CLP classification criteria.
Similarly in the fourth weight of evidence study for another read across chemical Ampicillin (69-53-4), (Ecotoxicology, 2008). Study was conducted to determine the toxicity of chemical (2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo [3.2.0]heptane-2-carboxylic acid (Ampicillin) on the mobility of daphnia magna. Effect concentration of chemical on Freshwater daphnia and Moina was tested by static system. Different measured concentration was directly prepared in dilution water. Organisms fed daily during the test. All water parameters measured daily. Immobilization was employed as an endpoint and considered to happen if no movement was detected for 15 s after gentle shaking of the test vehicle. Immobilization measured by probit analysis. Based on the immobilization of daphnia magna and Moina macrocopa due to the exposure of chemical ampicillin for 24 and 48hr, the EC50 was >1000 mg/l for both the organism. Thus it was concluded that the chemical was nontoxic and can be consider to be not classified as toxic to aquatic environment as per the CLP classification criteria.
On the basis of above results for target chemical 7-acetamido-4-hydroxynaphthalene-2-sulfonic acid (6334-97-0) (from OECD QSAR toolbox version 3.4, and Danish QSAR, 2017) and for its read across substance from ABITEC report, HSDB, ECOTOX, peer reviewed journal, it can be concluded that the test substance 7-acetamido-4-hydroxynaphthalene-2-sulfonic acid is not toxic and can be consider to be not classified as toxic as per the CLP classification criteria.
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