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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
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:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4 with log kow as the primary discriptors.
- 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: C6H7N3O2
- Molecular weight: 153.14 g/mol
- Smiles notation: c1(c(cc(N)cc1)N)[N+](=O)[O-]
- InChl : 1S/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2
- Substance type: organic
- Physical state: Solid - Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 109.41 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The short term toxicity on aquatic invertebrates was predicted for4-nitrobenzene-1,3-diamine (5131-58-8). EC50 value was estimated to be 109.41 mg/l for Daphnia magna for 48 hrs duration.On the basis of value 4-nitrobenzene-1,3-diamine (5131-58-8) was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.
- 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 invertebrates was predicted for4-nitrobenzene-1,3-diamine (5131-58-8). EC50 value was estimated to be 109.41 mg/l for Daphnia magna for 48 hrs duration.On the basis of value 4-nitrobenzene-1,3-diamine (5131-58-8) was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.
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 (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and "r" )
and "s" )
and "t" )
and "u" )
and ("v"
and (
not "w")
)
)
and ("x"
and "y" )
)
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 Does NOT Biodegrade Fast by
Biodeg probability (Biowin 6) ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as weeks - months by Biodeg
ultimate (Biowin 3) ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Aromatic nitro AND SN1
>> Nitrenium Ion formation >> Primary aromatic amine by DNA binding by
OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found OR SN1 >>
Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >> Hydrazine
by DNA binding by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Acidic [0,10) AND Basic [0,10)
by Ionization at pH = 4
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Acidic [50,60) OR Acidic [70,80)
OR Acidic [90,100] OR Basic [10,20) OR Basic [20,30) OR Basic [40,50) OR
Basic [50,60) OR Basic [60,70) OR Basic [70,80) OR Basic [80,90) OR
Basic [90,100] OR No pKa value by Ionization at pH = 4
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No Data by Ultimate biodeg
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as > 100 days by Ultimate biodeg
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Aromatic amines by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Ketones by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Halogens by
Groups of elements
Domain
logical expression index: "r"
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: "s"
Similarity
boundary:Target:
Nc1ccc(N(=O)=O)c(N)c1
Threshold=60%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "t"
Similarity
boundary:Target:
Nc1ccc(N(=O)=O)c(N)c1
Threshold=100%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Not calculated by Hydrolysis
half-life (Kb, pH 7)(Hydrowin) ONLY
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Canada DSL AND COSING AND DSSTOX
AND ECHA PR AND EINECS AND METI Japan AND NICNAS AND REACH ECB AND TSCA
by Inventory Affiliation
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as US HPV Challenge Program by
Inventory Affiliation
Domain
logical expression index: "x"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.342
Domain
logical expression index: "y"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.17
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 invertebrates was predicted for4-nitrobenzene-1,3-diamine (5131-58-8). EC50 value was estimated to be 167.65 mg/l for Daphnia magna for 48 hrs duration.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 167.65 mg/L
Additional information
Short term toxicity to aquatic invertebrates was summaries with two prediction study for 4-nitrobenzene-1,3-diamine (5131-58-8) and two experimental studies with functionally related read across are as follows.
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 invertebrates was predicted for4-nitrobenzene-1,3-diamine (5131-58-8). EC50 value was estimated to be 167.65 mg/l for Daphnia magna for 48 hrs duration.
Based on the prediction done 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, the LC 50 value for short term toxicity to aquatic invertebrates was predicted. On the basis of this program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 1249.41 mg/l for 4-nitrobenzene-1,3-diamine in 48 hrs.
Study on read across was performed in 4-amino-N-pyrimidin-2-ylbenzenesulfonamide (68-35-9) from Chemosphere 40 (2000) 723-730 for Daphnia magna for 48 hrs according to the ISO (1989) and OECD (1996) standard procedures. The daphnia magna was culture in beaker with 20 neonates and maintained in specific test conditions. D. magna was cultured in a fully defined medium M7. Stock solutions were prepared by dissolving the appropriate amount of chemical in M7 medium. The pH of the stock solutions was adjusted to 7.5. The test was performed in static condition with 20 neonates less than 24 hrs. The test containers used were 100-ml glass beakers filled with 25 ml of test solution. The test was performed at 21±0.5°C underdark. The mobility of daphnia was observed at 24 and 48 hrs. After the experiment, the EC 50 value for 4-amino-N-pyrimidin-2-ylbenzenesulfonamide (68-35-9) for short term toxicity to aquatic invertebrates was determined to be 221 mg/l.
Study on another read across for Sulfadimethoxine (122-11-2) from Environment International 33 (2007) 370–375 was performed in Daphnia magna for 48 hrs at 199.2–296.8 mg/l concentration range. The test was performed in 6 liter of glass jar and stock solutions were prepared with dimethyl sulfoxide, from which test solutions were prepared with appropriate dilution medium for each test species. After the 48 hrs, the EC 50 value for Sulfadimethoxine (122-11-2) for short term toxicity to aquatic invertebrates was determined to be 248.0 mg/l for 48 hrs. Based on the value, the Sulfadimethoxine(122-11-2) was considered to not toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.
Based on the above predicted data for target and studies of functionally related read across chemicals it can be considered that all the weight of evidence studies supported the classifications and on the basis of that4-nitrobenzene-1,3-diamine (5131-58-8)was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulation.
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