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Reference
Endpoint:
adsorption / desorption: screening
Remarks:
other: QSAR
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
March 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 : CCCCCCC(CC=CCCCCCCCC(=O)(OCC(COC(=O)(CCCCCCCC=CCC(CCCCCC)O))OC(=O)(CCCCCCCC=CCC(CCCCCC)O)))OCCOCCO
CHEM : Castor oil, hydrogenated, ethoxylated
MOL FOR: C61 H112 O11
MOL WT : 1021.57
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QMRF: the logKow of the substance falls not within the ranges of the training set of the model, therefore a MCI calculation is done.
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:
no guideline available
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:
a representative structure was modelled
Type:
log Koc
Value:
12

KOCWIN Program (v2.00) Results:

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

SMILES : CCCCCCC(CC=CCCCCCCCC(=O)(OCC(COC(=O)(CCCCCCCC=CCC(CCCCCC)O))OC(=O)(CCCCCCCC=CCC(CCCCCC)O)))OCCOCCO

CHEM   : Castor oil, hydrogenated, ethoxylated

MOL FOR: C61 H112 O11

MOL WT : 1021.57

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

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index  ........... : 35.247

        Non-Corrected Log Koc (0.5213 MCI + 0.60)  .......... : 18.9741

        Fragment Correction(s):

                 2   Aliphatic Alcohol  (-C-OH)  ...........  : -2.6358

                 2   Ether, aliphatic  (-C-O-C-)  ..........  : -1.7432

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

        Corrected Log Koc  .................................. : 12.0012

                        Estimated Koc:  1e+010  L/kg   <===========

Conclusions:
The logKoc as calculated is 12

Description of key information

The logKoc of the substance as calculated with a QSAR is very high (12). Therefore the value selected for the CSR is set at 6, which is the maximum value that can be used in EUSES.

Key value for chemical safety assessment

Koc at 20 °C:
1 000 000

Additional information