Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Currently viewing:

Administrative data

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 3.779.10was calculated by KOCWIN (MCI based)


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