Trans-esterification product of castor oil and 2-ethyl-2-(hydroxymethyl)propane-1,3-diol

Adsorption / desorption

Link to relevant study record(s)

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

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:

3 322 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=6.30.

Type:

log Koc

Remarks:

Estimate

Value:

3.521 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 : C(COC(=O)CCCCCCCC=CCC(CCCCCC)O)(CO)(CC)CO

CHEM  :

MOL FOR: C24 H46 O5

MOL WT : 414.63

--------------------------- 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) ......................... : 6.30

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.4098

        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 .................................. : 3.5213

 

                        Estimated Koc: 3322 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 higher than the estimated Koc of 3,322 L/kg (log Koc = 3.5213), as predicted by the “Koc Estimate from log Kow” module using a log Kow of 6.30 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 (log Koc of 3.981) 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 3,322 L/kg (log Koc = 3.5213), as predicted by the “Koc Estimate from Log Kow” module using a log Kow of 6.30 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.