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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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data is from authorative database
- Qualifier:
- according to guideline
- Guideline:
- other: Refer below principle
- Principles of method if other than guideline:
- The Koc of 4-nitro-1,3-benzenediamine was determined using a structure estimation method based on molecular connectivity indices
- GLP compliance:
- not specified
- Type of method:
- other: structure estimation method based on molecular connectivity indices.
- Media:
- soil
- 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 - Radiolabelling:
- not specified
- Test temperature:
- No data
- Analytical monitoring:
- not specified
- Type:
- Koc
- Value:
- 85 dimensionless
- Remarks on result:
- other: Koc value suggests that 4-nitro-1,3-benzenediamine is expected to have high mobility in soil
- Validity criteria fulfilled:
- not specified
- Conclusions:
- From authorative database HSDB,the Koc of 4-nitro-1,3-benzenediamine can be estimated to be 85,using a structure estimation method based on molecular connectivity indices.This estimated Koc value suggests that 4-nitro-1,3-benzenediamine is expected to have high mobility in soil.
- Executive summary:
From authorative database HSDB,the Koc of 4-nitro-1,3-benzenediamine can be estimated to be 85,using a structure estimation method based on molecular connectivity indices.This estimated Koc value suggests that 4-nitro-1,3-benzenediamine is expected to have high mobility in soil.
Reference
Description of key information
From authorative database HSDB,the Koc of 4-nitro-1,3-benzenediamine can be estimated to be 85,using a structure estimation method based on molecular connectivity indices.This estimated Koc value suggests that 4-nitro-1,3-benzenediamine is expected to have high mobility in soil.
Key value for chemical safety assessment
- Koc at 20 °C:
- 85
Additional information
Four studies including experimental studies and predicted data from validated models for adsorption (KOC) endpoint of target chemical 4-nitrobenzene-1,3-diamine (Cas no. 5131-58-8) were summarized as follows:
First study from authorative database (HSDB by US EPA; 2017) indicate the Koc of 4-nitrobenzene-1,3-diamine is estimated as 85, using a structure estimation method based on molecular connectivity indices. This estimated Koc value suggests that 4-nitro-1,3-benzenediamine is expected to have high mobility in soil.
Above results was supported by prediction by KOCWIN model (v2.00) of EPI suite which indicate the adsorption value of 4-nitrobenzene-1,3-diamine was estimated as 53.61 L/kg(log Koc=1.72) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 4-nitrobenzene-1,3-diamine has a Low sorption to soil and sediment and therefore have rapid migration potential to groundwater.
Scifinder database suggest the soil adsorption coefficient i.e Koc value of test substance 4-nitrobenzene-1,3-diamine was estimated to be 25.0 (Log koc-1.39) at pH 1, 48.8 (Log koc-1.68) at pH 2,54.0 (Log koc-1.73) at pH 3 and 54.6 (Log koc-1.73) at pH range 4-10 at temperature 25 deg.C. This Koc value at all range of pH condition indicates that the substance 4-nitrobenzene-1,3-diamine has negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.
Further, Chemspider - ACD/PhysChem Suite indicate the soil adsorption coefficient i.e Koc value of test substance 4-nitrobenzene-1,3-diamine was estimated to be 111.74 (log koc: 2.04) at pH 5.5 and pH 7.4 and temp.25 deg.C this Koc value at different pH indicates that the substance 4-nitrobenzene-1,3-diamine has negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to groundwater.
Thus all available studies for adsorption endpoint concluded that the test substance 4-nitrobenzene-1,3-diamine (Cas no. 5131-58-8) is expected to have high mobility in soil and sediment compartment.
[LogKoc: 1.92]
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