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Environmental fate & pathways

Adsorption / desorption

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Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Principles of method if other than guideline:
KOCWIN (v2.00): estimation by logKow
GLP compliance:
no
Type of method:
other: QSAR estimation: KOCWIN v2.00: Koc estimate from logKow
Test temperature:
25 °C
Computational methods:
- Other: log Kow used for estimation: 5.55 (calculated value)
Type:
log Koc
Value:
4.235 L/kg
Temp.:
25 °C
Remarks on result:
other: The substance is within the applicability domain of the model.

Koc Estimate from Log Kow:

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

Log Kow (Kowwin estimate) ......................... : 5.55

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.9950

Fragment Correction(s):

*  Multi-Nitrogen aromatic ............... : 0.0729

1  Aromatic Hydroxy (aromatic-OH) ....... : 0.1668

Corrected Log Koc .................................. : 4.2347

 

Estimated Koc: 1.717e+004 L/kg  <===========

Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Principles of method if other than guideline:
KOCWIN (v2.00): estimation using first-order Molecular Connectivity Index (MCI)
GLP compliance:
no
Type of method:
other: QSAR estimation: KOCWIN v2.00: Koc estimate from MCI
Test temperature:
25 °C
Type:
log Koc
Value:
4.644 L/kg
Temp.:
25 °C
Remarks on result:
other: The substance is within the applicability domain of the model.

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 10.253

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.9447

Fragment Correction(s):

*  Multi-Nitrogen aromatic ............... : -1.2044

1  Aromatic Hydroxy (aromatic-OH) ....... : -0.0966

Corrected Log Koc .................................. : 4.6437

 

Estimated Koc: 4.402e+004 L/kg  <===========

Description of key information

Adsorption to solid soil phase is expected. 

Key value for chemical safety assessment

Additional information

The adsorption potential of the compound was assessed using the KOCWIN program version 2.00 included in the US EPA's EPISuite v4.11. The MCI method predicted a logKoc of 4.6437 and the logKow method 4.2347. The compound was within the applicability domain of both models and the results are regarded as reliable. The substance is expected to bind to the solid soil phase.