4-nitro-m-phenylenediamine

Adsorption / desorption

Link to relevant study record(s)

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

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.

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]