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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
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:
Estimated data generated using the EPI Suite model developed by the USEPA.
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
Prediction done using KOCWIN Program (v2.00)
GLP compliance:
not specified
Type of method:
other: MCI Method
Media:
soil
Specific details on test material used for the study:
- Name of test material: 5-amino-2-chlorobenzenesulfonic acid
- Molecular formula: C6H6ClNO3S
- Molecular weight: 207.636 g/mol
- Smiles notation: S(c1c(ccc(c1)N)Cl)(O)(=O)=O
- InChl: 1S/C6H6ClNO3S/c7-5-2-1-4(8)3-6(5)12(9,10)11/h1-3H,8H2,(H,9,10,11)
- Substance type: Organic
- Physical state: Solid
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 by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : O=S(=O)(O)c(c(ccc1N)CL)c1

CHEM : Benzenesulfonic acid, 5-amino-2-chloro-

MOL FOR: C6 H6 CL1 N1 O3 S1

Koc may be sensitive to pH!

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 5.410

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.4199

Fragment Correction(s):

1 Nitrogen to non-fused aromatic ring ... : -0.5225

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

Corrected Log Koc .................................. : 0.8974

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

Estimated Koc: 10 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The estimated soil adsorption coefficient i.e Koc value of 5-amino-2-chlorobenzenesulfonic acid was estimated to be 10 L/kg (log Koc=1.0) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 5-amino-2-chlorobenzenesulfonic acid has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.
Executive summary:

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 5 -amino-2 -chlorobenzenesulfonic acid (CAS No. 88 -43 -7). The estimated soil adsorption coefficient i.e Koc value of 5 -amino-2 -chlorobenzenesulfonic acid was estimated to be 10 L/kg (log Koc=1.0)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 5 -amino-2-chlorobenzenesulfonic acid has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

Description of key information

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 5 -amino-2 -chlorobenzenesulfonic acid (CAS No. 88 -43 -7). The estimated soil adsorption coefficient i.e Koc value of 5 -amino-2 -chlorobenzenesulfonic acid was estimated to be 10 L/kg (log Koc=1.0)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 5 -amino-2-chlorobenzenesulfonic 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:
10

Additional information

Various predicted data for the target compound 5-amino-2-chlorobenzenesulfonic acid (CAS No. 88-43-7) and the supporting weight of evidence studies for its read across substance were reviewed for the adsorption end point which are summarized as below:

 

In aprediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 5 -amino-2 -chlorobenzenesulfonic acid (CAS No. 88 -43 -7). The estimated soil adsorption coefficient i.e Koc value of 5 -amino-2 -chlorobenzenesulfonic acid was estimated to be 10 L/kg (log Koc=1.0)  by means of MCI method (at 25 deg C).

 

The Soil Adsorption Coefficient i.e Koc value of test substance 5-amino-2-chlorobenzenesulfonic acid was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc approx. 1 (log Koc = 0) at pH range 0-14 respectively(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).

 

In an another prediction done by using ChemSpider Database (2017), theSoil Adsorption Coefficient i.e Koc value of test substance 5-amino-2-chlorobenzenesulfonic acid (CAS no. 88 -43 -7) was estimated. The adsorption coefficient (Koc) value of substance 5-amino-2-chlorobenzenesulfonic acid was estimated to be 1 at pH 5.5 and 7.4, respectively.

 

Additional soil adsorption coefficient i.e Koc value of test chemical5-amino-2-chlorobenzenesulfonic acid (CAS No. 88 -43 -7)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The estimated soil adsorption coefficient i.e Koc value of 5-amino-2-chlorobenzenesulfonic acid was estimated to be 1 (at 25 deg C).

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical sodium 4-aminobenzene-1-sulfonic acid (CAS no. 121-57-3),adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 4 -aminobenzene-1 -sulfonic acid. The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of substance 4-aminobenzene-1-sulfonic acid was estimated to be 10 (Log Koc = 1.0).

 

On the basis of above overall results for target chemical5-amino-2-chlorobenzenesulfonic acid(from EPI suite, ACD labs,ChemSpider and SciFinder database,2017) and for its read across substance from HSDB, it can be concluded that the Koc value of test substance5-amino-2-chlorobenzenesulfonic acid ranges from 1 – 10 indicating that the test chemical has a negligible sorption to soil and sediment and therefore have a rapid migration potential to groundwater.

[LogKoc: 1.0]