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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
Remarks:
other: QSAR
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
KOCWIN v 2.00 (EPI Suite v 4.10).

2. MODEL (incl. version number)
KOCWIN v 2.00 (EPI Suite v 4.10).

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : CCCCCCCCCCCCCCCCOC(=O)(C)
CHEM   :
MOL FOR: C18 H36 O2
MOL WT : 284.49
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QMRF: the logKow of the substance falls within the ranges of the training set of the model
6. ADEQUACY OF THE RESULT
Result represents the value for a representative structure of the UVCB.
The result is not used for risk assessment
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs and grouping of chemicals, Chapter R.6 (ECHA, 2008)
Principles of method if other than guideline:
Based on the Guidance document (Chapter R.7a, 2012), a calculation of the Koc was conducted using the EPIWIN model KOCWIN (US EPA, 2012) .
Specific details on test material used for the study:
The C16 acetate, a representative structure, was modelled
Type:
log Koc
Value:
2.5

KOCWIN Program (v2.00) Results:

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

SMILES : CCCCCCCCCCCCCCCCOC(=O)(C)

CHEM   :

MOL FOR: C18 H36 O2

MOL WT : 284.49

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

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index  ........... :  9.770

        Non-Corrected Log Koc (0.5213 MCI + 0.60)  .......... :  5.6929

        Fragment Correction(s):

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

        Corrected Log Koc  .................................. :  4.3960

                        Estimated Koc:  2.489e+004  L/kg   <===========

Conclusions:
The logKoc as calculated is 2.5

Description of key information

The logKoc of a representative component of the substance as calculated with a QSAR is 2.5.

The C16 acetate is considered to be representative for the smaller molecules in the substance. As it is expected that larger molecules will have a higher logKoc, this value is considered a worst case.

Key value for chemical safety assessment

Koc at 20 °C:
316

Additional information