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EC number: 225-876-3 | CAS number: 5131-58-8
- 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:
- other: as mentioned below
- Principles of method if other than guideline:
- The data is predicted using the 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 (as cited in study report): 4-nitrobenzene-1,3-diamine
- Molecular formula (if other than submission substance): C6H7N3O2
- Molecular weight (if other than submission substance): 153.14 g/mol
- Smiles notation (if other than submission substance): c1(c(cc(N)cc1)N)[N+](=O)[O-]
- InChI: 1S/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2
- Substance type: Organic
- Physical state: Solid - 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
- Test temperature:
- 21 - 23 °C
- pH:
- 7.5 - 7.9
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 154.215 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The median Effective concentration (EC50) value for 4-nitrobenzene-1,3-diamine on Desmodesmus subspicatus in a 72 hour study was estimated to be 154.21 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 five closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance 4-nitrobenzene-1,3-diamine (CAS no. 5131 -58 -8). EC50 value was estimated to be 154.21 mg/l for Desmodesmus subspicatus for 72 h duration. Based on this value it can be concluded that the substance 4 -nitrobenzene-1,3 -diamine 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 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((("a"
or "b" or "c" or "d" or "e" )
and "f" )
and "g" )
and "h" )
and "i" )
and "j" )
and "k" )
and ("l"
and "m" )
)
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 Aminoaniline, meta AND Aniline
AND Aryl AND Nitrobenzene by Organic Functional groups
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aminoaniline, meta AND
Nitrobenzene AND Overlapping groups by Organic Functional groups (nested)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aliphatic Nitrogen, one aromatic
attach [-N] AND Aromatic Carbon [C] AND Miscellaneous sulfide (=S) or
oxide (=O) AND Nitro, aromatic attach [-NO2] AND Olefinic carbon [=CH-
or =C<] by Organic functional groups (US EPA)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Amine AND Aromatic compound AND
Nitro compound AND Primary amine AND Primary aromatic amine by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (extension) ONLY
Domain
logical expression index: "g"
Similarity
boundary:Target:
Nc1ccc(N(=O)=O)c(N)c1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "h"
Similarity
boundary:Target:
Nc1ccc(N(=O)=O)c(N)c1
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "i"
Similarity
boundary:Target:
Nc1ccc(N(=O)=O)c(N)c1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "j"
Similarity
boundary:Target:
Nc1ccc(N(=O)=O)c(N)c1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "k"
Similarity
boundary:Target:
Nc1ccc(N(=O)=O)c(N)c1
Threshold=80%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.239
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.961
Description of key information
Using the OECD QSAR toolbox version 3.4 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 4-nitrobenzene-1,3-diamine (CAS no. 5131 -58 -8) (2017). EC50 value was estimated to be 154.21 mg/l for Desmodesmus subspicatus for 72 h duration. Based on this value it can be concluded that the substance 4 -nitrobenzene-1,3 -diamine 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:
- 154.21 mg/L
Additional information
Various predicted data for the target chemical 4-nitrobenzene-1,3-diamine (CAS No. 5131 -58 -8) and weight of evidence study for its read across substance were reviewed to summarize the following information:
Short term toxicity on aquatic algae and cyanobacteria of target chemical4-nitrobenzene-1,3-diamine(CAS No. 5131-58-8) is predicted using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances (2017). EC50 value was estimated to be 154.21 mg/l for Desmodesmus subspicatus for 72 h duration. Based on this value it can be concluded that the substance 4 -nitrobenzene-1,3 -diamine is considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
In another prediction done using the EPI Suite ECOSAR version 1.10 (EPI Suite, 2017), the short term toxicity on green algae was predicted for test substance 4-nitrobenzene-1,3-diamine(CAS No. 5131-58-8). On the basis of effects observed in a static freshwater system, the effect concentration EC50 value for the substance is estimated to be 535.358 mg/l for green algae for 96 hr duration. Based on this value, it can be concluded that the test chemical 4 -nitrobenzene-1,3 -diamine can be considered as non-toxic to green algae at environmentally relevant concentrations and can be considered to be not-classified as per the CLP classification criteria.
In a weight of evidencestudy from authoritative database (J-CHECK, 2016) of the read across chemical 3 -aminophenol (CAS no. 591 -27 -5),short term toxicity to green algae study was carried out for 72 hrs. The study was based on the effects of the read across compound 3 -aminophenol on green algae in a static fresh water system. Based on effect on growth rate of the test organism green algae, the 72 hr EC50 and NOEC value was determined to be 160 and 25 mg/l, and on the basis of biomass and area under the growth curve, the 72 hr EC50 and NOEC value was determined to be 62 and 25 mg/l, respectively. Thus, based on the EC50 value (160 mg/l), it can be concluded that the substance 3 -aminophenol can be considered as non-toxic to aquatic organisms and thus can be considered to be not classified as per the CLP classification criteria.
For the same read across chemical3 -aminophenol (CAS no. 591 -27 -5),short term toxicity to Chlorella pyrenoidosa (green algae) study was carried out for 96 hrs. The study was based on the effects of the read across compound 3 -aminophenol (CAS no. 591 -27 -5) on green algae in a static fresh water system at a temperature of 21°C along with a continuous light intensity of Philips TL 40W fluorescent white, 6400 lux, respectively. Test chemical conc. used for the study was 0.011 mg/l (10 × 10 -7M) (nominal concentrations). Chlorella pyrenoidosa was used as a test organism. Cells in log phase growth were used for all the experiments.Chlorella pyrenoidosa Chick was maintained in MBL medium at normal and 1/100 the normal Fe (i.e 6.5µg/Fe) and trace metal concentrations. Chlorella pyrenoidosa assay used 50 ml standard softwater (NaHCO3, 48 mg/l; CaSO4.2H2O, 30 mg/l; MgSO4, 30 mg/l; KCl, 2mg/l) with the addition of 1 ml of 0.5 M Herpes buffer (pH 7.0), 0.5 ml NaNO3 (2.1 g/l), and 0.5 ml of K2HPO4 (0.22 g/l), respectively. Cell density was measured initially and on three subsequent days by counting in a haemocytometer. A regression line was fitted to a plot of log (cell density/initial cell density) vs time, and cell division rate (µ) was determined from the slope or expressed as cell division/day (3.32µ). Based on effect on cell density of the test organism Chlorella pyrenoidosa, the 96 hr EC0 value was determined to be 0.011 mg/l, respectively. Thus, based on the EC50 value, it can be concluded that the substance 3 -aminophenol can be considered as toxic to aquatic organisms. Since the chemical is readily biodegradable in nature, chemical can be considered as non-toxic to aquatic organisms and thus can be considered to be not classified as per the CLP classification criteria.
In an another weight of evidence study for read across chemical 1,3 -diaminobenzene (CAS no. 108 -45 -2) (J-CHECK, 2017),short term toxicity to green algae study was carried out for 72 hrs. The study was based on the effects of the read across compound 1,3 -diaminobenzene on green algae in a static fresh water system. Based on effect on growth rate of the test organism green algae, the 72 hr EC50 and NOEC value was determined to be 30 and 10 mg/l, and on the AUG, the 72 hr EC50 and NOEC value was determined to be 18 and 5.6 mg/l, respectively. Thus, based on the EC50 value, it can be concluded that the substance 1,3 -diaminobenzene can be considered as toxic to aquatic organisms. Since the chemical is readily biodegradable in nature, chemical 1,3 -diaminobenzene can be considered as non-toxic to aquatic organisms and thus can be considered to be not classified as per the CLP classification criteria.
Thus, based on the overall reported results for target chemical4-nitrobenzene-1,3-diamine(OECD QSAR toolbox version 3.4 and EPI suite, 2017) and for its read across substance (from authoritative database J-CHECK and peer reviewed journal), it can be concluded that the test substance 4 -nitrobenzene-1,3 -diamine can be considered as non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
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