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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption, other
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
Qualifier:
according to guideline
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using ACD/Adsorption Coefficient (v12.1.0.50374).This particular module provides organic carbon adsorption coefficient (Koc) values over the entire pH scale. Calculations are performed for both neutral and ionic species present at a given pH and utilize predicted values for LogP as well as pKa.Koc values characterize the tendency for a compound to accumulate in soil.
GLP compliance:
not specified
Type of method:
other: estimated
Media:
soil
Specific details on test material used for the study:
- Name of test material: 2-[(4-aminophenyl) amino]-5-nitrobenzenesulfonic acid
- Molecular formula: C12H11N3O5S
- Molecular weight: 309.301 g/mol
- Smiles notation : O=S(=O)(O)c1c(Nc2ccc(N)cc2)ccc([N+]([O])=O)c1
- InChl : 1S/C12H11N3O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(16)17)7-12(11)21(18,19)20/h1-7,14H,13H2,(H,18,19,20)
- Substance type: Organic
- Physical Appearance: Solid
Radiolabelling:
not specified
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
1 dimensionless
Remarks on result:
other: KOC at pH range 0-14
Transformation products:
not specified
Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of test substance 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1.0 (log Koc= 0).
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of test substance 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1.0 (log Koc= 0). This Koc value indicates that the test substance 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of test substance 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1.0 (log Koc= 0) (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the test substance 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
1

Additional information

Various predicted data for the target compound 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid (CAS No. 91-29-2) were reviewed for the adsorption end point which are summarized as below:

 

The Soil Adsorption Coefficient i.e Koc value of test substance 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1.0 (log Koc= 0)(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the test substance 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

Using the KOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) the soil adsorption coefficient i.e Koc value of 2 -[(4 -aminophenyl)amino]-5 -nitrobenzenesulfonic acid was estimated to be 144.2 L/kg (log Koc=2.1589)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2 -[(4 -aminophenyl)amino]-5 -nitrobenzenesulfonic acid has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

In an another prediction done by using ChemSpider Database (2017), theSoil Adsorption Coefficient i.e Koc value of test substance 2-[(4-aminophenyl)amino]-5-nitro benzenesulfonic acid (CAS no. 91 -29 -2) was estimated. The adsorption coefficient (Koc) value of substance 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid was estimated to be 1 at pH 5.5 and 7.4, respectively. This Koc value indicates that the substance 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

 

Additional soil adsorption coefficient i.e Koc value of test chemical2 -[(4 -aminophenyl)amino] -5 -nitrobenzenesulfonic acid (CAS No. 91 -29 -2)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The estimated soil adsorption coefficient i.e Koc value of 2 -[(4 -aminophenyl)amino]-5 -nitrobenzenesulfonic acid was estimated to be 1 (at 25 deg C). This Koc value indicates that the substance 2 -[(4 -aminophenyl)amino]-5 -nitrobenzenesulfonic acid has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

On the basis of above overall results for target chemical 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid (from ACD labs, EPI suite,ChemSpider and SciFinder database,2017), it can be concluded that the Koc value of test substance 2 -[(4 -aminophenyl)amino]-5 -nitrobenzenesulfonic acid ranges from 1 – 144.2 indicating that the test chemical has a negligible sorption to soil and sediment and therefore have a rapid migration potential to groundwater.

[LogKoc: 0.0]