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EC number: 201-719-4 | CAS number: 87-03-6
- 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
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- 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 201 (Alga, Growth Inhibition Test)
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.4 with logKow as the primary descriptor.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid
- Molecular formula: C20H15NO8S2
- Molecular weight: 461.47 g/mol
- Smiles notation: O=S(=O)(O)c1cc(O)c2c(cc(Nc3ccc4c(cc(S(=O)(=O)O)cc4O)c3)cc2)c1
- InChl: 1S/C20H15NO8S2/c22-19-9-15(30(24,25)26)7-11-5-13(1-3-17(11)19)21-14-2-4-18-12(6-14)8-16(10-20(18)23)31(27,28)29/h1-10,21-23H,(H,24,25,26)(H,27,28,29)
- Substance type: Organic
- Physical state: Solid - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
- Details on test organisms:
- No data available
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 72 h
- Hardness:
- 24 mg/L as CaCO3
- Test temperature:
- 21 °C
- pH:
- 7.3 - 8.0
- Dissolved oxygen:
- No data available
- Salinity:
- No data available
- Conductivity:
- No data available
- Nominal and measured concentrations:
- No data available
- Details on test conditions:
- No data available
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 177.022 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Remarks on result:
- other: Nontoxic
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The median Effective concentration (EC50) value for 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid on Pseudokirchneriella subcapitata in a 72 hour study was estimated to be 177.0217 mg/L on the basis of effects on growth rate.
- Executive summary:
Using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the six closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid (CAS no. 87-03-6). EC50 value was estimated to be 177.0217 mg/l for Pseudokirchneriella subcapitata for 72 h duration. Based on this value it can be concluded that the substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino] naphthalene-2-sulfonic acid is considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 6 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 ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and "n" )
and "o" )
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and ("t"
and "u" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Very strong binder, OH group by
Estrogen Receptor Binding
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Michael-type
addition to quinoid structures AND AN2 >> Michael-type addition to
quinoid structures >> N-Substituted Aromatic Amines AND AN2 >>
Michael-type addition to quinoid structures >> Substituted Phenols by
Protein binding by OASIS v1.4
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Class 2 (less inert compounds)
by Acute aquatic toxicity classification by Verhaar (Modified)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acid moiety AND Phenols, Poly 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.1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 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 Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation OR Non-covalent interaction >> DNA
intercalation >> DNA Intercalators with Carboxamide and Aminoalkylamine
Side Chain 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) >> Geminal Polyhaloalkane
Derivatives OR Radical >> Radical mechanism via ROS formation (indirect)
>> Nitroaniline Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids OR Radical >> Radical mechanism via ROS formation
(indirect) >> Single-Ring Substituted Primary Aromatic Amines OR SN1 OR
SN1 >> Nucleophilic attack after nitrenium ion formation OR SN1 >>
Nucleophilic attack after 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 >> Nitroaniline Derivatives
OR SN1 >> Nucleophilic attack after reduction and nitrenium ion
formation >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR
SN2 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,
direct acting epoxides and related OR SN2 >> Alkylation, direct acting
epoxides and related >> Epoxides and Aziridines OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom >> Haloalkanes Containing
Heteroatom OR SN2 >> Direct acting epoxides formed after metabolic
activation OR SN2 >> Direct acting epoxides formed after metabolic
activation >> Quinoline Derivatives 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 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 by DNA binding by OASIS v.1.4
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 >> Alkyl phenols OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >>
Hydroquinones OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >>
Carbenium Ion Formation >> Allyl benzenes by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Class 2 (less inert compounds)
by Acute aquatic toxicity classification by Verhaar (Modified) ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Known precedent reproductive and
developmental toxic potential OR Non-steroid nucleus derived estrogen
receptor (ER) and androgen receptor (AR) OR Non-steroid nucleus derived
estrogen receptor (ER) and androgen receptor (AR) >> 4-alkylphenol-like
derivatives (2b-3) OR Polyhalogenated benzene derivatives (8c) OR
Steroid derivatives OR Steroid nucleus derived ER and AR binders OR
Steroid nucleus derived ER and AR binders >> Estradiol-like compounds
(2a-1) by DART scheme v.1.0
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "n"
Similarity
boundary:Target:
Oc1cc(S(O)(=O)=O)cc2cc(Nc3ccc4c(c3)cc(S(O)(=O)=O)cc4O)ccc12
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "o"
Similarity
boundary:Target:
Oc1cc(S(O)(=O)=O)cc2cc(Nc3ccc4c(c3)cc(S(O)(=O)=O)cc4O)ccc12
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Oxyphenistain (Hepatotoxicity)
Alert by Repeated dose (HESS)
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Chlorphentermine
(Hepatotoxicity) Alert by Repeated dose (HESS)
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.348
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.58
Description of key information
Using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the six closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid (CAS no. 87-03-6). EC50 value was estimated to be 177.0217 mg/l for Pseudokirchneriella subcapitata for 72 h duration. Based on this value it can be concluded that the substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino] naphthalene-2-sulfonic acid is considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 177.022 mg/L
Additional information
Various predicted data for the target compound 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl) amino]naphthalene-2-sulfonic acid (CAS no. 87-03-6) and supporting weight of evidence studies for its closest read across substance with log Kow as the primary descriptor were reviewed for the toxicity end point which are summarized as below:
In a prediction done by SSS (2017) Using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the six closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid (CAS no. 87-03-6). EC50 value was estimated to be 177.0217 mg/l for Pseudokirchneriella subcapitata for 72 h duration. Based on this value it can be concluded that the substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino] naphthalene-2-sulfonic acid is considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
In second prediction using the Estimation Programs Interface Suite (EPI suite, 2017), toxicity measured. Based on the prediction done using the EPI Suite ECOSAR version 1.10, the short term toxicity on green algae was predicted for test substance 4-hydroxy-7-[(5-hydroxy-7 -sulfo- naphthalen-2-yl)amino]naphthalene-2-sulfonic acid (87-03 -6). On the basis of effects observed in a static freshwater system, the effect concentration EC50 value for the substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene-2-sulfonic acid is estimated to be 1547.719 mg/l for green algae for 96 hrs duration. Based on this value, it can be concluded that the test chemical 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]naphthalene -2-sulfonic acid can be considered as non-toxic to green algae at environmentally relevant concentrations and can be considered not-classified as toxic as per the CLP classification criteria.
Similarly in a supporting weight of evidence study from ECOTOX database 2017 for read across chemical Isopropylamine (75-31-0), Determination of short term toxicity of Isopropyl amine on the population of green algae (Pseudokirchneriella Subcapitata) for 4 days of exposure. Test performed by static system where 8.0 E+4 CELLS/ML was present in the vessel and exposed with the chemical for 96 hrs. (4 days). After the exposure inhibitory concentration was measured on the basis of changes in the population. Based on the changes in population of green algae (Pseudokirchneriella Subcapitata) due to the exposure with chemical for 96 hrs, the IC50 was 118.4 mg/l. Based on the IC50, it can be concluded that the chemical was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.
Similarly in a supporting weight of evidence study from ECOTOX database 2017, for the read across chemical Butan-1-amine (CAS no. 109-73-9), toxicity experiment was conducted for evaluating the effect of read across substance. Short term toxicity study of chemical Butan-1-amine on green algae Chlorococcales was studied for 1 day. Study was conducted by static system for 24 hrs. Based on the Physiology and Assimilation efficiency of green algae (Chlorococcales), the EC10 was 1000 mg/l after the exposure of 1 day. Thus based on the EC10, it can be concluded that test chemical Butan-1-amine is not toxic and can be consider to be not classified as per the CLP classification criteria.
On the basis of above results for target chemical 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl) amino]naphthalene-2-sulfonic acid (CAS no. 87-03-6) (from OECD QSAR toolbox version 3.3 and EPI suite, 2017) and for its read across substance from ECOTOX database it can be concluded that the test substance 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl) amino]naphthalene-2-sulfonic acid is not toxic and can be consider to be not classified as per the CLP classification criteria.
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