Methyl 12-hydroxyoctadecanoate

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

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

Value:

3 663 L/kg

Remarks on result:

other: KOC Estimate

Remarks:

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

Key result

Type:

log Koc

Value:

3.564 dimensionless

Remarks on result:

other: log KOC Estimate

Remarks:

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

Type:

Koc

Value:

14 080 L/kg

Remarks on result:

other: KOC Estimate

Remarks:

Estimated using the “KOC Estimate from log Kow” module within KOCWIN v 2.00 from EPI Suite based on KOWWIN estimated log Kow = 6.69

Type:

log Koc

Value:

3.564 dimensionless

Remarks on result:

other: log KOC Estimate

Remarks:

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

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(OC)CCCCCCCCCCC(O)CCCCCC

CHEM  : Octadecanoic acid, 12-hydroxy-, methyl ester

MOL FOR: C19 H38 O3

MOL WT : 314.51

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 10.702

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.1787

        Fragment Correction(s):

                 1  Aliphatic Alcohol (-C-OH) ........... : -1.3179

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

        Corrected Log Koc .................................. : 3.5638

 

                        Estimated Koc: 3663 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 6.69

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.6255

        Fragment Correction(s):

                 1  Aliphatic Alcohol (-C-OH) ........... : -0.4114

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

        Corrected Log Koc .................................. : 4.1485

 

                        Estimated Koc: 1.408e+004 L/kg  <==========

Validity criteria fulfilled:

yes

Remarks:

Validated QSAR, part of the OECD (Q)SAR Toolbox

Conclusions:

The adsorption coefficient (Koc) of the substance was estimated to be 3,663 L/kg (log Koc = 3.5638), as predicted by the “Koc Estimate from Molecular Connectivity Index (MCI)” module. This estimate is somewhat different than the estimated Koc of 14,080 L/kg (log Koc = 4.1485), as predicted by the “Koc Estimate from Log Kow” module using a log Kow of 6.69 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 moderate sorption onto soil and sediment.

Description of key information

The adsorption/desorption coefficient (Koc) of the substance is estimated to be 3,663 L/kg, or log Koc of 3.5638 based upon the molecular connectivity index method. This indicates that the substance exhibits the potential for moderate sorption onto soil and sediment.

According to Regulation (EC) No. 1907/2006, Column 2 of Annex IX, further information on adsorption/desorption does not need to be conducted if the substance, based upon its physicochemical properties, is expected to have a low potential for adsorption, or if the substance and its degradation products decompose rapidly. The substance has been determined to be readily biodegradable (i.e., 80% degradation in 28 d and meeting the 10-d window); therefore, further information on adsorption/desorption is waived.  

Key value for chemical safety assessment

Koc at 20 °C:

3 663

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 3,663 L/kg (log Koc = 3.5638), as predicted by the “Koc Estimate from Molecular Connectivity Index (MCI)” module. This estimate is lower than the estimated Koc of 14,080 L/kg (log Koc = 4.1485), as predicted by the “Koc Estimate from Log Kow” module using a log Kow of 6.69 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 experimental determined log Kow. The key predicted Koc value indicates that the substance exhibits the potential for moderate sorption onto soil and sediment.