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Environmental fate & pathways

Adsorption / desorption

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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 3.779.10was calculated by KOCWIN (MCI based)


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

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