2-Oxetanone, 3-C14-16-alkyl 4-C15-17-alkylidene derivs.

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption: screening

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2020

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:

The MCI part of the model was selected,as this is not dependent on the logKow

Qualifier:

no guideline followed

Principles of method if other than guideline:

QSAR

GLP compliance:

no

Key result

Type:

log Koc

Value:

8.6 dimensionless

Remarks on result:

other: results from QSAR

KOCWIN Program (v2.00) Results:

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

SMILES : CCCCCCCCCCCCCCCC1C(=O)OC1=CCCCCCCCCCCCCCCC

CHEM   : 2-Oxetanone, 3-C14-16-alkyl 4-C15-17-alkylidene derivs.

MOL FOR: C34 H64 O2

MOL WT : 504.89

---------------------------  KOCWIN v2.01 Results  ---------------------------

 

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index  ........... : 17.791

Non-Corrected Log Koc (0.5213 MCI + 0.60)  .......... :  9.8744

Fragment Correction(s):

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

Corrected Log Koc  .................................. :  8.5774

 

Estimated Koc:  3.779e+008  L/kg   <===========

 

Conclusions:

The calculated logKoc for the substance is 8.6

Description of key information

 Adsorption to solid soil phase is expected.

Key value for chemical safety assessment

Koc at 20 °C:

380 000 000

Additional information

Koc values of 3.779.10⁸ was calculated by KOCWIN (MCI based)

In conclusion, AKD is expected to strongly adsorb to soil and sediment.