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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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