Registration Dossier
Registration Dossier
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EC number: 223-445-4 | CAS number: 3896-11-5
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Principles of method if other than guideline:
- KOCWIN (v2.00): estimation by logKow
- GLP compliance:
- no
- Type of method:
- other: QSAR estimation: KOCWIN v2.00: Koc estimate from logKow
- Test temperature:
- 25 °C
- Computational methods:
- - Other: log Kow used for estimation: 5.55 (calculated value)
- Type:
- log Koc
- Value:
- 4.235 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model.
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Principles of method if other than guideline:
- KOCWIN (v2.00): estimation using first-order Molecular Connectivity Index (MCI)
- GLP compliance:
- no
- Type of method:
- other: QSAR estimation: KOCWIN v2.00: Koc estimate from MCI
- Test temperature:
- 25 °C
- Type:
- log Koc
- Value:
- 4.644 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model.
Referenceopen allclose all
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 5.55
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.9950
Fragment Correction(s):
* Multi-Nitrogen aromatic ............... : 0.0729
1 Aromatic Hydroxy (aromatic-OH) ....... : 0.1668
Corrected Log Koc .................................. : 4.2347
Estimated Koc: 1.717e+004 L/kg <===========
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 10.253
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.9447
Fragment Correction(s):
* Multi-Nitrogen aromatic ............... : -1.2044
1 Aromatic Hydroxy (aromatic-OH) ....... : -0.0966
Corrected Log Koc .................................. : 4.6437
Estimated Koc: 4.402e+004 L/kg <===========
Description of key information
Adsorption to solid soil phase is expected.
Key value for chemical safety assessment
Additional information
The adsorption potential of the compound was assessed using the KOCWIN program version 2.00 included in the US EPA's EPISuite v4.11. The MCI method predicted a logKoc of 4.6437 and the logKow method 4.2347. The compound was within the applicability domain of both models and the results are regarded as reliable. The substance is expected to bind to the solid soil phase.
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