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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
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 program
Qualifier:
according to guideline
Guideline:
other: Modelling 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 degC
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
698 300 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc = 8.844 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : n1c2ccccc2oc1c3ccc(C=Cc4ccc(c5oc6ccccc6n5)cc4)cc3

CHEM : Benzoxazole, 2,2'-(1,2-ethenediyldi-4,1-phenylene)bis-

MOL FOR: C28 H18 N2 O2

MOL WT : 414.47

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 15.815

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.8441

Fragment Correction(s) --> NONE : ---

Corrected Log Koc .................................. : 8.8441

Estimated Koc: 6.983e+008 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 698300000 L/kg (log Koc=8.8441) 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 698300000 L/kg (log Koc=8.8441) 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 698300000 L/kg (log Koc=8.8441) 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:
698 300 000

Additional information

Various predicted data of the test chemical were reviewed for the adsorption end point which are summarized as below:

 

In aprediction 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 698300000 L/kg (log Koc=8.8441) 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.

 

The Soil Adsorption Coefficient i.e Koc value of test chemical was estimated using Adsorption Coefficient module program as Koc 6350, 189780, 719394, 884291, 903974, 905980, 906181, 906201 and 906203 at pH range 0, 1, 2, 3, 4, 5, 6, 7 and 8-14, respectively (logKoc ranges from 3.8 ± 1.0 to 6.0 ± 1.0) (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017)). The logKoc value (at pH 7.0) indicates that the test chemical has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

 

Additional soil adsorption coefficient i.e Koc value of test chemicalwas estimated using the SciFinder database (2017).The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 3650, 16100, 20400, 20900 and 21000 at pH range 1, 2, 3, 4 and 5-10, respectively (at 25 deg C) (logKoc value ranges from 3.562 to 4.322). This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

 

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 an experimental water solubility of 0.0179 mg/l and a regression derived equation. The adsorption coefficient (Koc) value of test substance was estimated to be 40000 (Log Koc = 4.6). This Koc value indicates that the test substance has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

 

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 3.562 to 8.8441, respectively, indicating that the test chemicalhas a strong to very strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

[LogKoc: 8.8441]