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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 KOCWIN 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
Type of method:
other: (Q)SAR prediction
Media:
other: all
Specific details on test material used for the study:
No actiual test material was used.
Key result
Type:
Koc
Remarks:
Estimate
Value:
252 000 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
Type:
Koc
Remarks:
Koc Estimate
Value:
634 000 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=9.39
Type:
log Koc
Remarks:
Estimate
Value:
5.401 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:
log Koc
Remarks:
Estimate
Value:
5.802 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

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(NCCCCCCCCCCCCCCCCCC)c(ccc(c1)C(=O)OC)c1

CHEM  : Benzoic acid, 4- (octadecylamino)carbonyl -, methyl ester

MOL FOR: C27 H45 N1 O3

MOL WT : 431.66

--------------------------- 

Any other information on results incl. tables

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(NCCCCCCCCCCCCCCCCCC)c(ccc(c1)C(=O)OC)c1

CHEM  : Benzoic acid, 4- (octadecylamino)carbonyl -, methyl ester

MOL FOR: C27 H45 N1 O3

MOL WT : 431.66

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 15.185

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.5158

        Fragment Correction(s):

                 1  Nitrogen to Carbon (aliphatic) (-N-C).. : -0.2127

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

                 1  Misc (C=O) Group (aliphatic attach).... : -1.6047

        Corrected Log Koc .................................. : 5.4014

 

                        Estimated Koc: 2.52e+005 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 9.39

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 6.1190

        Fragment Correction(s):

                 1  Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0218

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

                 1  Misc (C=O) Group (aliphatic attach).... : -0.2293

        Corrected Log Koc .................................. : 5.8023

 

                        Estimated Koc: 6.343e+005 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 252,000 L/kg (log Koc = 5.4014), as predicted by the “Koc Estimate from Molecular Connectivity Index (MCI)” module. This estimate is similar to the estimated Koc of 634,000 L/kg (log Koc = 5.802), as predicted by the “Koc Estimate from Log Kow” module using a log Kow of 9.39 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 predicted Koc value 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 252,000 L/kg, or log Koc of 5.4014 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:
252 000

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 252,000 L/kg (log Koc = 5.4014), as predicted by the “Koc Estimate from Molecular Connectivity Index (MCI)” module. This estimate is similar to the estimated Koc of 634,000 L/kg (log Koc = 5.802), as predicted by the “Koc Estimate from Log Kow” module using a log Kow of 9.39 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 an estimated log Kow, in the absence of an experimentally determined log Kow. The key predicted Koc value indicates that the substance exhibits high sorption onto soil and sediment.