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EC number: 238-906-5 | CAS number: 14846-08-3
- 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: screening
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Data is from computational model developed by USEPA
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- KOCWIN Program (v2.00)
- GLP compliance:
- not specified
- Type of method:
- other: estimation
- Media:
- soil
- Specific details on test material used for the study:
- Name of the test chemical: sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate
Molecular Formula: C12H10N3NaO5S
Molecular Weight: 331.283 g/mol
Smiles Notation: c1cc(ccc1N)Nc2ccc(cc2S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
Substance type: Organic
Physical State: Solid - Radiolabelling:
- not specified
- Test temperature:
- 25 deg C
- Analytical monitoring:
- not specified
- Key result
- Type:
- Koc
- Value:
- 144.2 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Estimated via MCI method
- Transformation products:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The Soil Adsorption Coefficient i.e Koc value of sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS No: 14846-08-3) was estimated using EPI suite KOCWIN Program (v2.00) as 144.2 L/kg(log Koc=2.1589) by means of MCI method at 25 deg.C. This Koc value indicates that the substance sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate has low sorption to soil and sediment and therefore have moderate migration potential to groundwater.
- Executive summary:
The Soil Adsorption Coefficient i.e Koc value of sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS No: 14846-08-3) was estimated using EPI suite KOCWIN Program (v2.00) as 144.2 L/kg(log Koc=2.1589) by means of MCI method at 25 deg.C. This Koc value indicates that the substance sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate has low sorption to soil and sediment and therefore have moderate migration potential to groundwater.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : c1cc(ccc1N)Nc2ccc(cc2S(=O)(=O)O([Na]))N(=O)(=O)
CHEM :
MOL FOR: C12 H10 N3 O5 S1 Na1
Koc may be sensitive to pH!
--------------------------- KOCWIN v2.00 Results ---------------------------
NOTE: METAL (Na, Li or K) HAS BEEN REMOVED TO ALLOW ESTIMATION via MCI!
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 9.770
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.6928
Fragment Correction(s):
2 Nitrogen to non-fused aromatic ring ... : -1.0450
1 Nitro (-NO2) ......................... : -0.4889
1 Sulfonic acid (-S(=O)-OH) ............. : -2.0000
Corrected Log Koc .................................. : 2.1589
Estimated Koc: 144.2 L/kg <==========
Description of key information
The Soil Adsorption Coefficient i.e Koc value of sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS No: 14846-08-3) was estimated using EPI suite KOCWIN Program (v2.00) as 144.2 L/kg(log Koc=2.1589) by means of MCI method at 25 deg.C. This Koc value indicates that the substance sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate has low sorption to soil and sediment and therefore have moderate migration potential to groundwater.
Key value for chemical safety assessment
- Koc at 20 °C:
- 144.2
Additional information
Results of two different predicted data for the target compound of sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS No: 14846-08-3) and supporting weight of evidence study for its read across chemical were reviewed for the Adsorption end point which are summarized as below.
The Soil Adsorption Coefficient i.e Koc value of sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS No: 14846-08-3) was estimated using EPI suite ( Estimation Program Interface, 2017) KOCWIN Program (v2.00) as 144.2 L/kg(log Koc=2.1589) by means of MCI method at 25 deg.C. This Koc value indicates that the substance sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate has low sorption to soil and sediment and therefore have moderate migration potential to groundwater.
Another predicted Soil Adsorption Coefficient i.e Koc value of test substance sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS no. 14846 -08 -3) was estimated using Adsorption Coefficient module (v12.1.0.50374) program of ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) over entire pH scale i.e., 1-14 as Koc 1 dimensionless (log Koc= 0). This log Koc value indicates that the test substance sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate has negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.
In a supporting weight of evidence Soil Adsorption/Mobility study was conducted for the read across chemical 4-aminobenzene-1-sulfonic acid (CAS no.121 -57 -3) to estimated Koc value by using Structure estimation method based on molecular connectivity indices. The estimated Koc value is 10 dimensionless and log Koc is 1 this log Koc value suggests that 4-aminobenzene-1-sulfonic acid is expected to have negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.
On the basis of above results for target chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate (CAS No: 14846-08-3) (from EPI suite and ACD labs, 2017) and for its read across chemicals (From authoritative database HSDB) it can be concluded that the log Koc value of test substance sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate ranges from 0 to 2.15 indicating that the chemical sodium 2-[(4-aminophenyl)amino]-5-nitrobenzene-1-sulfonate has negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to ground water
[LogKoc: 2.1589]
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