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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:
2 346 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 6.3703 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : N(c(ccc(c1)C(CC(C)(C)C)(C)C)c1)c(ccc(c2)C(CC(C)(C)C)(C)C)c2

CHEM : Benzenamine, 4-(1,1,3,3-tetramethylbutyl)-N- 4-(1,1,3,3-tetramethylbu

tyl)phenyl -

MOL FOR: C28 H43 N1

MOL WT : 393.66

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 13.074

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.4153

Fragment Correction(s):

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

Corrected Log Koc .................................. : 6.3703

Estimated Koc: 2.346e+006 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 2.346e+006 L/kg (log Koc= 6.3703) 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 2.346e+006 L/kg (log Koc= 6.3703) 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 2.346e+006 L/kg (log Koc= 6.3703) 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:
2 346 000

Additional information

Various studies have been reviewed for test chemical and its read across chemical for adsorption coefficient endpoint and their results are summarized below.

 

 In first study the the Soil Adsorption Coefficient i.e. Koc value of test chemical was estimated using EPI suite KOCWIN Program (v2.00) as 2.346e+006 L/kg (log Koc= 6.3703) by means of MCI method at 25 deg. C.  

 

In another study the Soil Adsorption Coefficient i.e log Koc value of test substance was estimated using Adsorption Coefficient module (v12.1.0.50374) program as log Koc 6.7 dimensionless at pH range 3 -14.

 

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 was estimated to be 35900 L/kg (log Koc = 4.5550). The predicted KOC result was based on the 5 OECD principles.

 

Last study was reviewed from authoritative database (HSDB) in this the adsorption coefficient (Koc) value was calculated using a structure estimation method. The adsorption coefficient (Koc) value of test substance was estimated to be 50,000 (Log Koc = 4.698).

 

By considering results of all the studies mentioned above the log koc value of test chemical can be in range 4.55 -6.7. This range log Koc value indicates that the test chemical has a very strong sorption to soil and sediment and therefore has negligible migration potential to ground water.