[No public or meaningful name is available]

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption, other

Remarks:

QSAR prediction

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 4.1, 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

Key result

Type:

Koc

Remarks:

Koc Estimate

Value:

3 211 000 L/kg

Remarks on result:

other:

Remarks:

Estimated using the “KOC Estimate from MCI” module within KOCWIN v 2.00 from EPI Suite

Key result

Type:

log Koc

Remarks:

log Koc Estimate

Value:

6.507 dimensionless

Remarks on result:

other:

Remarks:

Estimated using the “KOC Estimate from MCI” module within KOCWIN v 2.00 from EPI Suite

Type:

Koc

Remarks:

Estimate

Value:

62 090 L/kg

Remarks on result:

other:

Remarks:

Estimated using the “KOC Estimate from log Kow” module within KOCWIN v 2.00 from EPI Suite based on KOWWIN estimated log Kow=7.23

Type:

log Koc

Remarks:

Estimate

Value:

4.793 dimensionless

Remarks on result:

other:

Remarks:

Estimated using the “KOC Estimate from log Kow” module within KOCWIN v 2.00 from EPI Suite

SMILES : O=C(C(CC(=O)OCCCCCC)(CC(=O)OCCCCCC)OC(=O)C)OCCCCCC

CHEM : 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, trihexyl ester

MOL FOR: C26 H46 O8

MOL WT : 486.65

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

Koc Estimate from MCI:

---------------------First Order Molecular Connectivity Index ........... : 16.307

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 9.1006

Fragment Correction(s):

2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939

Corrected Log Koc .................................. : 6.5067

Estimated Koc: 3.211e+006 L/kg <===========

 

Koc Estimate from Log Kow:

-------------------------Log Kow (Kowwin estimate) ......................... : 7.23

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.9242

Fragment Correction(s):

2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312

Corrected Log Koc .................................. : 4.7930

Estimated Koc: 6.209e+004 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 3,211,000 L/kg (log Koc = 6.5067), as predicted by the “Koc Estimate from Molecular Connectivity Index (MCI)” module. This estimate is greater than the estimated Koc of 62,090 L/kg (log Koc = 4.7930), as predicted by the “Koc Estimate from Log Kow” module using a log Kow of 7.23 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 3,211,000 L/kg, or log Koc of 6.5067 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:

3 211 000

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 3,211,000 L/kg (log Koc = 6.5067), as predicted by the “Koc Estimate from Molecular Connectivity Index (MCI)” module. This estimate is greater than the estimated Koc of 62,090 L/kg (log Koc = 4.7930), as predicted by the “Koc Estimate from Log Kow” module using a log Kow of 7.23 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.