Registration Dossier
Registration Dossier
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EC number: 308-760-8 | CAS number: 98246-87-8
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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
- Conclusions:
- The calculated logKoc for the substance is 8.6
Reference
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 <===========
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.
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