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Environmental fate & pathways

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
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Type:
Koc
Value:
108 600 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 5.0357 (estimated by MCI method)

KOCWIN Program (v2.00) Results:

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

SMILES : Oc(c(cc1Cc(cc(c2O)C)cc2C)C)c(c1)C

CHEM : PHENOL, 4,4'-METHYLENEBIS[2,6-DIMETHYLMOL

FOR: C17 H20 O2

MOL WT : 256.35

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 8.880

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.2289

Fragment Correction(s):

2 Aromatic Hydroxy (aromatic-OH) ....... : -0.1932

Corrected Log Koc .................................. : 5.0357

Estimated Koc: 1.086e+005 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 108600 L/kg (log Koc= 5.0357) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical has very strong sorption to soil and therefore test chemical has negligible 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 108600 L/kg (log Koc= 5.0357) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical  has very strong sorption to soil and therefore test chemical has negligible  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 108600 L/kg (log Koc= 5.0357) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical  has very strong sorption to soil and therefore test chemical has negligible migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
108 600

Additional information

Different studies have been reviewed for Adsorption endpoint for test chemical and its read across chemical 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 108600 L/kg (log Koc= 5.0357) by means of MCI method at 25 deg. C

In another study the Soil Adsorption Coefficient i.e Koc value of test substance was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 7334 dimensionless (log Koc= 3.9) at pH 7.

Last study was reviewed from authoritative database in this study the Koc value for test chemical estimated was 19000 dimensionless and log Koc is 4.9590.

By considering results of all the studies mentioned above it is concluded that log Koc value of test chemical can be in range 3.9- 5.03 this range log Koc value suggests that test chemical test chemical is expected to have very strong sorption to soil and sediment and therefore has negligible migration potential to ground water.