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Environmental fate & pathways

Adsorption / desorption

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Reference
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
Reference:
Composition 1
Qualifier:
according to
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
Test material information:
Composition 1
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.

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
Log Koc at 20 °C:
1.92

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.