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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
adsorption / desorption: screening
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 limited documentation / justification
Justification for type of information:
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA).
Principles of method if other than guideline:
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
GLP compliance:
no
Specific details on test material used for the study:
Theoretical ester which represents a structural analogue and having characteristics which meet criteria of the applicability domain. O=C(OCCCCCC)CCCCCCCC(C(C(=O)(OC))CC(=O)(OC))C=CC=CCC=CCC
Key result
Type:
Koc
Value:
2 009 000 L/kg
Remarks on result:
other: Estimation from log Kow method
Key result
Type:
log Koc
Value:
6.303
Remarks on result:
other: Estimation from log Kow method
Value:
13 340 000 L/kg
Remarks on result:
other: Molecular Connectivity Index method
Type:
log Koc
Value:
7.125
Remarks on result:
other: Molecular Connectivity Index method

KOCWIN Program (v2.00) Results:

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

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

CHEM  :

MOL FOR: C30 H50 O6

MOL WT : 506.73

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 17.493

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 9.7190

        Fragment Correction(s):

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

        Corrected Log Koc .................................. : 7.1251

 

                        Estimated Koc: 1.334e+007 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : 9.96

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 6.4343

        Fragment Correction(s):

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

        Corrected Log Koc .................................. : 6.3031

 

                        Estimated Koc: 2.009e+006 L/kg  <===========

Conclusions:
The adsorption coefficient value based on estimation from log Kow of a theoretical representative structure with characteristics of the UVCB substance is 2,009,000 L/kg.

Description of key information

The key study was an estimation of the adsorption coefficient for a representative ester of the UVCB substance by KOCWIN v2.00, a model contained within EPI Suite v4.1. EPI Suite is a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA) and is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.

Key value for chemical safety assessment

Koc at 20 °C:
2 009 000

Additional information

[LogKoc: 6.3031]