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Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

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Administrative data

Link to relevant study record(s)

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
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
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Type:
Koc
Value:
124.3 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 2.0946 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : O=S(=O)(O)c(ccc(N=Nc(ccc(N)c1)c1)c2)c2

CHEM : Benzenesulfonic acid, 4- (4-aminophenyl)azo -

MOL FOR: C12 H11 N3 O3 S1

Koc may be sensitive to pH!

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 8.949

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.2647

Fragment Correction(s):

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

1 Azo (-N=N-) ......................... : -0.6475

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

Corrected Log Koc .................................. : 2.0946

Estimated Koc: 124.3 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e. Koc value of test chemical was estimated using EPI suite KOCWIN Program (v2.00) as 260 L/kg (log Koc= 2.094 ) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical has low sorption to soil and therefore test chemical has moderate migration potential to ground water.
Executive summary:

The Soil Adsorption Coefficient i.e. Koc value of test chemical  was estimated using EPI suite KOCWIN Program (v2.00) as 260 L/kg (log Koc= 2.094 ) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical has low sorption to soil and therefore test chemical has moderate migration potential to ground water.

Description of key information

The Soil Adsorption Coefficient i.e. Koc value of test chemical  was estimated using EPI suite KOCWIN Program (v2.00) as 260 L/kg (log Koc= 2.094 ) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical has low sorption to soil and therefore test chemical has moderate migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
260

Additional information

Different studies have been reviewed for Adsorption endpoint for test chemical and its read across chemicals and their results are summarized below.

In first study the Soil Adsorption Coefficient i.e. Koc value of test chemical  was estimated using EPI suite KOCWIN Program (v2.00) as 260 L/kg (log Koc= 2.094 ) by means of MCI method at 25 deg. C.  

To support the result of above study another study was reviewed from authoritative database (HSDB) in this study the adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance was estimated to be 260 dimensionless (Log Koc = 2.4149).

Last study was also reviewed from same source as mentioned above (HSDB) in this study the adsorption coefficient (Koc) value was calculated using a measured water solubility of 200 mg/l and a regression-derived equation. The adsorption coefficient (Koc) value of test substance was estimated to be 240 dimensionless (Log Koc = 2.3802).

By considering the results of all the studies mentioned above it is concluded that Log Koc value of test chemical is in range of 2.094- 2.4149 and this range log Koc value indicates that the substance has a low sorption to soil and sediment and therefore has moderate migration potential to ground water.