Registration Dossier
Registration Dossier
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EC number: 253-379-1 | CAS number: 37172-53-5
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Estimation of Soil Adsorption Coefficient using KOCWIN v2.00
- MCI methodology - Key result
- Sample No.:
- #1
- Type:
- Koc
- Value:
- 154.5 L/kg
Reference
Koc Estimate from MCI:
First Order Molecular Connectivity Index |
7.702 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
4.6148 |
Fragment Correction(s): |
|
- 1 Ketone (-C-CO-C-) |
-1.1290 |
- 1 Ester (-C-CO-O-C-) or (HCO-O-C) |
-1.2970 |
Corrected Log Koc |
2.1888 |
Description of key information
The estimated Koc using the MCI method is 154.5 L/kg
The estimated Koc using the Kow method is 668.5 L/kg
Key value for chemical safety assessment
- Koc at 20 °C:
- 154.5
Additional information
According to the KOCWIN USers's Guide, chapter 6.2.1, the MCI methodology is somewhat more accurate than the log Kow methodology: the MCI methodology has an r2, standard deviation, and an average standard deviation of 0.916, 0.330, and 0.263, respectively, versus 0.86, 0.429, and 0.321 for the Log Kow methodology. As a results, the value obtained from the MCI method was selected as key.
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