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EC number: 229-657-3 | CAS number: 6641-64-1
- 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 ( IUPAC):4,5-Dichloro-2-nitroaniline
Molecular formula:C6H4Cl2N2O2
Molecular weight: 207.016 g/mol
Smilies:Nc1cc(Cl)c(Cl)cc1[N+]([O-])=O
Inchi:1S/C6H4Cl2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
Substance type: Organic - Radiolabelling:
- not specified
- Test temperature:
- 25 deg C
- Analytical monitoring:
- not specified
- Key result
- Type:
- Koc
- Value:
- 292.3 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: log Koc= 2.4659 Estimated via MCI method
- Transformation products:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The Soil Adsorption Coefficient i.e Koc value of 4,5-Dichloro-2-nitroanilinee (CAS No: 6641-64-1) was estimated using EPI suite KOCWIN Program (v2.00) as 292.3 L/kg(log Koc= 2.4659) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 4,5-Dichloro-2-nitroaniline has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.
- Executive summary:
The Soil Adsorption Coefficient i.e Koc value of 4,5-Dichloro-2-nitroanilinee (CAS No: 6641-64-1) was estimated using EPI suite KOCWIN Program (v2.00) as 292.3 L/kg(log Koc= 2.4659) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 4,5-Dichloro-2-nitroaniline has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : Nc1cc(CL)c(CL)cc1N(=O)(=O)
CHEM :
MOL FOR: C6 H4 CL2 N2 O2
MOL WT : 207.02
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 5.520
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.4772
Fragment Correction(s):
1 Nitrogen to non-fused aromatic ring ... : -0.5225
1 Nitro (-NO2) ......................... : -0.4889
Corrected Log Koc .................................. : 2.4659
Estimated Koc: 292.3 L/kg <===========
Description of key information
The Soil Adsorption Coefficient i.e Koc value of 4,5-Dichloro-2-nitroanilinee (CAS No: 6641-64-1) was estimated using EPI suite KOCWIN Program (v2.00) as 292.3 L/kg(log Koc= 2.4659) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 4,5-Dichloro-2-nitroaniline has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.
Key value for chemical safety assessment
- Koc at 20 °C:
- 292.3
Additional information
Various predicted data for the target compound 4,5-Dichloro-2-nitroaniline (CAS No: 6641-64-1) 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 4,5-Dichloro-2-nitroaniline (CAS No: 6641-64-1) was estimated using EPI suite KOCWIN Program (v2.00) as 292.3 L/kg(log Koc= 2.4659) by means of MCI method at 25 deg.C.
Another predictedSoil Adsorption Coefficient i.e Koc value of test substance 4,5-Dichloro-2-nitroaniline( CAS no. 6641-64-1) was estimated using Adsorption Coefficient module (v12.1.0.50374) program of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017as Koc 2039 dimensionless (log Koc= 3.3094).
Next prediction done by using Sci Finder database of ACS (American Chemical Society, 2017) the soil adsorption co-efficient i.e., Koc value of test chemical 4,5-Dichloro-2-nitroaniline (CAS no. 6641 -64 -1) was estimated to be 1150 ( log Koc =3.0606) at pH 1-10 at temperature 25 deg.C.
Using Chemspider-ACD/Phy chem suite of Royal Society of chemistry the soil adsorption co-efficient i.e., Koc value of test substance 4,5-Dichloro-2-nitroaniline (CAS no 6641 -64 -1) was estimated to be 1354.63 dimensionless (log Koc=3.1318) at pH 5.5 and 7.4 and temperature 25 deg.C
Last prediction done from CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical) the adsorption coefficient i.e KOC for test substance 4,5-Dichloro-2-nitroaniline (CAS no.6641 -64 -1) was estimated to be 534L/kg (log Koc = 2.727) it is based on the 5 OECD principles.
In a supporting weight of evidence study from authoritative database HSDB (Hazardous substance Databank, 2017) The Koc value for read across chemical 4-Chlor-2-nitroanilin (CAS no.89-63-4) is estimated by using estimated log Kow 2.72 and regression derived equation. The estimated Koc value is 720 dimensionless and log Koc is 2.8573.
In another supporting weight of evidence study from authoritative database HSDB (Hazardous substance Databank, 2017) The Koc value for read across chemical1,2-Dichloro-4-nitrobenzene (CAS no.99-54-7) is determined by using using sediment from Yangste river in china. The observed Koc value is 390 dimensionless and log Koc is 2.5910.
On the basis of above results for target chemical substance 4,5-Dichloro-2-nitroanilinee (CAS No: 6641-64-1) (from EPI suite, ACD labs, Sci Finder database, Chemspider and CompTox Chemistry Dashboard 2017) and for its read across chemicals ( From authoritative databse) it can be concluded that the Koc value of test substance 4,5-Dichloro-2-nitroaniline ranges from 292.3 to 2039 dimensionless (log Koc range =2.4659-3.3094) Thus by considering Koc value range it is concluded that the test substance 4,5-Dichloro-2-nitroanilinee has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.
[LogKoc: 2.4659]
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