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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption, other
Type of information:
(Q)SAR
Remarks:
KOCWIN v2.00
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
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
Justification for type of information:
Modeling report of KOCWIN v2.00, a model contained within EPI-Suite version 4.11, a reliable QSAR model.
Qualifier:
no guideline followed
Principles of method if other than guideline:
Parameter estimation by QSAR, using KOCW v 2.00, a model within EPI Suite version 4.11, from the U.S. Environmental Protection Agency (EPA), a validated QSAR program which is part of the OECD (Q)SAR Toolbox.
GLP compliance:
no
Remarks:
Not Applicable.
Key result
Type:
Koc
Remarks:
Estimate
Value:
9 573 L/kg
Remarks on result:
other:
Remarks:
Koc Estimate/Estimated using the “KOC Estimate from MCI” module within KOCWIN v 2.00 from EPI Suite
Key result
Type:
log Koc
Remarks:
Estimate
Value:
3.981 dimensionless
Remarks on result:
other:
Remarks:
log Koc Estimate/Estimated using the “KOC Estimate from MCI” module within KOCWIN v 2.00 from EPI Suite
Type:
Koc
Remarks:
Estimate
Value:
978 L/kg
Remarks on result:
other:
Remarks:
Koc Estimate/Estimated using the “KOC Estimate from log Kow” module within KOCWIN v 2.00 from EPI Suite based on Kowwin estimated log Kow=5.34
Type:
log Koc
Remarks:
Estimate
Value:
2.99 dimensionless
Remarks on result:
other:
Remarks:
log Koc Estimate/Estimated using the “KOC Estimate from log Kow” module within KOCWIN v 2.00 from EPI Suite

AKOCWIN Program (v2.00) Results:

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

SMILES : O=C(OCC(CO)(CO)CO)CCCCCCCC=CCC(O)CCCCCC

CHEM  : 9-Octadecenoic acid, 12-hydroxy-, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester, R-(Z) -

MOL FOR: C23 H44 O6

MOL WT : 416.60

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 14.030

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.9138

        Fragment Correction(s):

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

                 1  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970

        Corrected Log Koc .................................. : 3.9810

 

                        Estimated Koc: 9573 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 5.34

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.8788

        Fragment Correction(s):

                 2  Aliphatic Alcohol (-C-OH) ........... : -0.8229

                 1  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656

        Corrected Log Koc .................................. : 2.9903

 

                        Estimated Koc: 978 L/kg  <===========

 

 

Validity criteria fulfilled:
yes
Remarks:
Validated QSAR, part of the OECD (Q)SAR Toolbox.
Conclusions:
The adsorption/desorption coefficient (Koc) of the substance was estimated to be 9,573 L/kg (log Koc = 3.9810), as predicted by the “Koc Estimate from Molecular Connectivity Index (MCI)” module. This estimate is somewhat different but generally similar to the estimated Koc of 978 L/kg (log Koc = 2.9903), as predicted by the “Koc Estimate from Log Kow” module using a log Kow of 5.34 estimated from the Kowwin program. The “Koc Estimate from MCI” was selected as the key value, since it was based on the molecular connectivity index rather than a model estimated log Kow, in the absence of an experimentally determined log Kow. The key value for Koc indicates that the substance exhibits high sorption onto soil and sediment.

Description of key information

The adsorption/desorption coefficient (Koc) of the substance is estimated to be 9,573 L/kg, or log Koc of 3.9810, based upon the molecular connectivity index method. This indicates that the substance exhibits high sorption onto soil and sediment.

Key value for chemical safety assessment

Koc at 20 °C:
9 573

Additional information

Estimates of the adsorption coefficient were obtained from KOCWIN v2.00, a model within EPI Suite v4.11, from the U.S. Environmental Protection Agency (EPA), a validated QSAR program which is part of the OECD (Q)SAR Toolbox. The adsorption/desorption coefficient (Koc) of the substance was estimated to be 9,573 L/kg (log Koc = 3.9810), as predicted by the “Koc Estimate from Molecular Connectivity Index (MCI)” module. This estimate is higher than the estimated Koc of 978 L/kg (log Koc = 2.9903), as predicted by the “Koc Estimate from Log Kow” module using a log Kow of 5.34 estimated from the KOCWIN program. The “Koc Estimate from MCI” was selected as the key value, since it was based on the molecular connectivity index rather than a model-estimated log Kow, in the absence of an experimentally determined log Kow. The key value for Koc indicates that the substance exhibits high sorption onto soil and sediment.