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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

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Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
adsorption / desorption, other
Type of information:
(Q)SAR
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:
Validated (Q)SAR incorporated into the OECD (Q)SAR Toolbox
GLP compliance:
no
Remarks:
not applicable
Type of method:
other: (Q)SAR
Media:
other: all
Specific details on test material used for the study:
no test material actually used
Key result
Type:
Koc
Remarks:
Estimate
Value:
1 827 L/kg
Remarks on result:
other: Koc Estimate
Remarks:
Estimated using the "Koc Estimate from MCI" module within KOCWIN v2.00 from EPI-Suite.
Type:
Koc
Remarks:
Estimate
Value:
702.3 L/kg
Remarks on result:
other: Koc Estimate
Remarks:
Estimated using the "Koc Estimate from log Kow" module within KOCWIN v2.00 from EPI-Suite, based upon Kowwin estimated log Kow = 5.08
Type:
log Koc
Value:
3.262 dimensionless
Remarks on result:
other: Log Koc
Remarks:
Estimated using the "Koc Estimate from MCI" module within KOCWIN v2.00 from EPI-Suite.
Type:
log Koc
Value:
2.846 dimensionless
Remarks on result:
other: Log Koc
Remarks:
Estimated using the "Koc Estimate from Log Kow" module within KOCWIN v2.00 from EPI-Suite.

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(OC(CO)CO)C(O)CCCCCCCCCCCCCCCC

CHEM  : Octadecanoic acid, hydroxy-, monoester with 1,2,3-propanetriol

MOL FOR: C21 H42 O5

MOL WT : 374.57

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 12.651

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.1946

        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 .................................. : 3.2618

 

                        Estimated Koc: 1827 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 5.08

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.7350

        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 .................................. : 2.8465

 

                        Estimated Koc: 702.3 L/kg  <===========

 

 

Validity criteria fulfilled:
yes
Remarks:
validated QSAR, part of OECD (Q)SAR Toolbox
Conclusions:
The adsorption/desorption coefficient (Koc) of the substance was estimated to be 1827 L/kg (log Koc = 3.2618), as predicted by the “Koc Estimate from Molecular Connectivity Indiex (MCI)” module. This estimate is similar to the estimated Koc of 702.3 L/kg (log Koc = 2.8465), as predicted by the “Koc Estimate from Log Kow” module using a log Kow of 5.08 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 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 1827 L/kg, or log Koc of 3.2618 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:
1 827

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 1827 L/kg (log Koc = 3.2618), as predicted by the “Koc Estimate from Molecular Connectivity Index (MCI)” module. This estimate is similar to the estimated Koc of 702.3 L/kg (log Koc = 2.8465), as predicted by the “Koc Estimate from Log Kow” module using a log Kow of 5.08 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 high sorption onto soil and sediment.