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Adsorption / desorption

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Reference
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
Reference:
Composition 1
Qualifier:
according to
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
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material: 5-acetamido-2-aminobenzenesulphonic acid
- IUPAC name: 2-amino-5-acetamidobenzene-1-sulfonic acid
- Molecular formula: C8H10N2O4S
- Molecular weight: 230.243 g/mole
- Smiles :O=C(Nc1ccc(N)c(S(=O)(=O)O)c1)C
- Inchl: 1S/C8H10N2O4S/c1-5(11)10-6-2-3-7(9)8(4-6)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)
- Substance type: Organic
- Physical state: Solid crystal powder (white to yellowish grey)
Radiolabelling:
not specified
Test temperature:
25 deg C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
10 L/kg
Temp.:
25 °C
Remarks on result:
other: log Koc= 1.0 Estimated via MCI method
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

==============================

SMILES : O=C(Nc1ccc(N)c(S(=O)(=O)O)c1)C

CHEM  :

MOL FOR: C8 H10 N2 O4 S1

Koc may be sensitive to pH!

--------------------------- KOCWIN v2.00 Results ---------------------------

 

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 6.804

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.1465

Fragment Correction(s):

2  Nitrogen to non-fused aromatic ring ... : -1.0450

1  N-CO-C (aliphatic carbon) ............ : -1.0277

1  Sulfonic acid (-S(=O)-OH) ............. : -2.0000

Corrected Log Koc .................................. : 0.0737

Over Correction Adjustment to Lower Limit Log Koc ... : 1.0000

 

Estimated Koc: 10 L/kg  <===========

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of 5-acetamido-2-aminobenzenesulphonic acid (CAS No: 96-78-6) was estimated using EPI suite KOCWIN Program (v2.00) as 10 L/kg(log Koc=1.0) by means of MCI method at 25 deg.C. This Koc value indicates that the substance5-acetamido-2-aminobenzenesulphonic acid has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of 5-acetamido-2-aminobenzenesulphonic acid (CAS No: 96-78-6) was estimated using EPI suite KOCWIN Program (v2.00) as 10 L/kg (log Koc=1.0)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 5-acetamido-2-aminobenzenesulphonic acid has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of 5-acetamido-2-aminobenzenesulphonic acid (CAS No: 96-78-6) was estimated using EPI suite KOCWIN Program (v2.00) as 10 L/kg (log Koc=1.0)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance5-acetamido-2-aminobenzenesulphonic acid has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
10
Log Koc at 20 °C:
1

Additional information

Various predicted data for the target compound of 5-acetamido-2-aminobenzenesulphonic acid (CAS No: 96-78-6) were reviewed for the adsorption end point which are summarized as below:

The Soil Adsorption Coefficient i.e Koc value of 5-acetamido-2-aminobenzenesulphonic acid (CAS No: 96-78-6) was estimated using EPI suite KOCWIN Program (v2.00) as 10 L/kg (log Koc=1.0) by means of MCI method at 25 deg.C.

Another predicted Soil Adsorption Coefficient i.e Koc value of test substance 5-acetamido-2-aminobenzenesulphonic acid (CAS no. 96-78-6) was estimated using Adsorption Coefficient module (v12.1.0.50374) program of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017 as Koc 1 dimensionless (log Koc= 0).

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 5-acetamido-2-aminobenzenesulphonic acid (CAS no. 96-78-6) estimated was 1 dimensionless (log Koc =0) at pH 1-10 at temperature 25 deg.C.

Using Chemspider-ACD/Phy chem suite the soil adsorption co-efficient i.e., Koc value of test substance 5-acetamido-2-aminobenzenesulphonic acid (CAS no.96 -78 -6) was estimated to be 1 dimensionless (log Koc=0) at pH 5.5 and 7.4 and temperature 25 deg.C

Last predicted Koc value estimated 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 5-acetamido-2-aminobenzenesulphonic acid (CAS no. 96-78-6) estimated was 123 L/kg (log Koc = 2.08).The predicted KOC result is based on the 5 OECD principles.

On the basis of above results for target chemical substance 5-acetamido-2-aminobenzenesulphonic acid (CAS no. 96 -78 -6) (from EPI suite, ACD labs, Sci Finder database, Chemspider and CompTox Chemistry Dashboard 2017) it can be concluded that the Koc value of test substance 5-acetamido-2-aminobenzenesulphonic acid ranges from 1 to 123 dimensionless (log Koc range =0-2.08) Thus by considering Koc value range it is concluded that the test substance 5-acetamido-2-aminobenzenesulphonic acid has a negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to ground water.