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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:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
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:
9.112 L/kg
Temp.:
25 °C
Remarks on result:
other: The substance is within the moelcular weight range of the model. The number of instances of the identified correction factor is not exceeded.

Koc Estimate from MCI:

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First Order Molecular Connectivity Index ........... : 18.951

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 10.4790

Fragment Correction(s):

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

1  Triazine ring ....................... : -0.2257

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

Corrected Log Koc .................................. : 9.1117

 

Estimated Koc: 1.293e+009 L/kg  <===========

Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
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: 13.25 (calculated value)
Type:
log Koc
Value:
8.254 L/kg
Temp.:
25 °C
Remarks on result:
other: The substance is within the molecular weight range but outside of the logKow range of the model. The number of instances of the identified correction factors is not exceeded.

Koc Estimate from Log Kow:

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

Log Kow (Kowwin estimate) ......................... : 13.25

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 8.2541

Fragment Correction(s):

2  Nitrogen to non-fused aromatic ring ... : -0.0432

1  Triazine ring ....................... : -0.1239

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

Corrected Log Koc .................................. : 8.2538

 

Estimated Koc: 1.794e+008 L/kg  <===========

Description of key information

The log Koc was calculated by using EPISuite (v4.11), KOCWIN v2.00. The values range from 8.3 (estimated from logKow) to 9.1 (estimated from molecular connectivity index). A log Koc of that high value indicates that the tested substance binds to soils and sediments.

Key value for chemical safety assessment

Additional information