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EC number: 202-057-9 | CAS number: 91-29-2
- 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 QSAR Toolbox version 3.3 with log kow as the primary discriptors.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- Name of test material: 2-[(4-aminophenyl) amino]-5-nitrobenzenesulfonic acid
Molecular formula: C12H11N3O5S
Molecular weight: 309.301 g/mol
Physical Appearance: Solid
Smiles notation : O=S(=O)(O)c1c(Nc2ccc(N)cc2)ccc([N+]([O])=O)c1
InChl : GSITZZUEHIPPMH-UHFFFAOYSA-N - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 72 h
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 113.18 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Using OECD QSAR toolbox version 3.3 the median Effective concentration (EC50) value for test chemical 2-[(4-aminophenyl) amino]-5-nitrobenzenesulfonic acid on Desmodesmus subspicatus in a 72 hour study was estimated to be 113.18 mg/L on the basis of effects on growth rate.
- Executive summary:
Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance 2-[(4-aminophenyl) amino]-5-nitrobenzenesulfonic acid (CAS no. 91-29-2). EC50 value was estimated to be 113.18 mg/l for Desmodesmus subspicatus for 72 h duration. Based on this value it can be concluded that the substance -[(4-aminophenyl) amino]-5-nitrobenzenesulfonic acid (CAS no. 91-29-2) is likely 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 5 nearest neighbours
Domain logical expression:Result: In Domain
(((("a"
or "b" or "c" )
and ("d"
and (
not "e")
)
)
and "f" )
and ("g"
and "h" )
)
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 SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Primary aromatic amine
by DNA binding by OECD
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 No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Non-covalent interaction OR
Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
Side Chain OR Radical OR Radical >> Radical mechanism via ROS formation
(indirect) 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 metabolic nitrenium ion formation 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 >>
Nitroaniline Derivatives OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitrophenols, Nitrophenyl Ethers and
Nitrobenzoic Acids by DNA binding by OASIS v.1.3
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"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -2.08
Domain
logical expression index: "h"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.8
Description of key information
Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance 2-[(4-aminophenyl) amino]-5-nitrobenzenesulfonic acid (CAS no. 91-29-2). EC50 value was estimated to be 113.18 mg/l for Desmodesmus subspicatus for 72 h duration. Based on this value it can be concluded that the substance -[(4-aminophenyl) amino]-5-nitrobenzenesulfonic acid (CAS no. 91-29-2) 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:
- 113.18 mg/L
Additional information
Three studies including predicted data from validated tools and experimental data from authorative database for short term toxicity to aquatic algae endpoint of test chemical 2-[(4-aminophenyl) amino]-5-nitrobenzenesulfonic acid (Cas no. 91-29-2) with relevant read across which is close to target using log Kow as primary descriptor were summarised as follows:
First prediction using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, which indicate the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance 2-[(4-aminophenyl) amino]-5-nitrobenzenesulfonic acid (Cas no. 91-29-2). EC50 value was estimated to be 113.18 mg/l for Desmodesmus subspicatus for 72 h duration.
Similarly, prediction by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program suggest on the basis of effects observed in a static freshwater system, the effect concentration EC50 value for the substance is estimated to be 11619 mg/l for green algae for 96 h duration.
Both predicted results for target assist by experimental data of read across chemical 2-methoxyaniline (Cas no.90-04-0) from authorative database J-check;2017 which indicate Short term toxicity to green algae study was carried out for 72 hrs.The study was based on the effects of the test compound 2-methoxyaniline (CAS no. 90-04-0) on green algae in a static fresh water system. Based on areas under the growth curves effects the 72 hr NOEC value was determined to be 7.5 mg/l.
Thus based on the both predicted effect concentrations which is in the range 113.18 mg/l to 11619 and NOEC value of read across i.e 7.5 mg/l which come to the conclusion that test substance 2-[(4-aminophenyl) amino]-5-nitrobenzenesulfonic acid (Cas no. 91-29-2) was likely to be non toxic to aquatic algae as it not exceed the classification criteria of aquatic toxicity as per the CLP regulation.
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