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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
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
Key result
Type:
Koc
Value:
10 000 000 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 11.2197 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : CCCCCCC(CC=CCCCCCCCC(=O)OCC(C(=O)OCCCCCCCC=CCC(O)CCCCCC)OC(=O)CCCCCCC

=CCC(O)CCCCCC)OCCOCCOCCOCCOCCO

CHEM :

MOL FOR: C65 H120 O14

MOL WT : 1125.67

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 38.764

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 20.8075

Fragment Correction(s):

2 Aliphatic Alcohol (-C-OH) ........... : -2.6358

5 Ether, aliphatic (-C-O-C-) .......... : -4.3580

2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939

Corrected Log Koc .................................. : 11.2197

Estimated Koc: 1e+010 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 10000000000 L/kg (log Koc=11.2197) by means of MCI method (at 25 deg C). This Koc value indicates that the test chemical has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
Executive summary:

KOCWIN model of Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 10000000000 L/kg (log Koc=11.2197) by means of MCI method (at 25 deg C). This Koc value indicates that the test chemical has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

Description of key information

KOCWIN model of Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 10000000000 L/kg (log Koc=11.2197) by means of MCI method (at 25 deg C). This Koc value indicates that the test chemical has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
10 000 000 000

Additional information

Predicted data and various experimental studies of the test chemical were reviewed for the adsorption end point which are summarized as below:

 

In a prediction done using theKOCWIN Programof Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 10000000000 L/kg (log Koc=11.2197) by means of MCI method (at 25 deg C).

 

The Soil Adsorption Coefficient i.e Koc value of test chemical was estimated using Adsorption Coefficient module program as Koc 10000000.0 (logKoc = 7) at pH range 1-14, respectively (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017)).

 

For the test chemical,adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical (HSDB and PubChem, 2017). The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test chemical was estimated to be 10000000000 (Log Koc = 10).

 

On the basis of above overall results for test chemical, it can be concluded that the log Koc value of test chemical was estimated to be ranges from 7 to 11.2, respectively, indicating that the test chemical has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.