Registration Dossier
Registration Dossier
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EC number: 401-700-2 | CAS number: 3100-36-5 CYCLOHEXADECENON; CYCLOHEXADECENONE
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:
- 2 (reliable with restrictions)
- 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
- Justification for type of information:
- For detailed description on the model and its applicability, see attached QMRF and QPRF document.
- Principles of method if other than guideline:
- Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: Calculation
- Media:
- soil
- Key result
- Type:
- log Koc
- Value:
- 4.08 dimensionless
- Remarks on result:
- other: arithmetic mean of the MCI and log Kow method
- Key result
- Type:
- Koc
- Value:
- 12 074.9 L/kg
- Remarks on result:
- other: arithmetic mean of the MCI and log Kow method
- Type:
- Koc
- Remarks:
- Koc Estimate from MCI
- Value:
- 7 022 L/kg
- Type:
- Koc
- Remarks:
- Koc Estimate from Log Kow
- Value:
- 17 127.7 L/kg
- Type:
- log Koc
- Remarks:
- Koc Estimate from Log Kow:
- Value:
- 4.234 dimensionless
- Type:
- log Koc
- Remarks:
- Koc Estimate from MCI
- Value:
- 3.846 dimensionless
- Conclusions:
- The substance fits into the applicability domain of the (Q)SAR model. The prediction is valid and can be used for classification and risk assessment. The calculated arithmetic mean log Koc was 4.08 (Koc = 12074.9 L/kg).
Reference
As no single computational model could be identified which would fit completely to the substance, the log Koc of the substance was calculated as the arithmetic mean of the data generated by two individual QSAR approaches. The QSAR model using the log Kow as input parameter was based on the experimentally determined log Kow of 5.66 (25 °C, pH 5.7, OECD 123).
Method | Type | Value |
Estimate from MCI | log Koc | 3.8465 |
| Koc | 7022 L/kg |
Estimate from log Kow | log Koc | 4.2337 |
| Koc | 17127.7 L/kg |
Arithmetic mean | log Koc | 4.08 |
| Koc | 12074.9L/kg |
The resulting arithmetic mean log Koc was 4.08 with a corresponding Koc of 12074.9 L/kg.
Description of key information
The substance fits into the applicability domain of the (Q)SAR model. The prediction is valid and can be used for classification and risk assessment. The calculated mean arithmetic mean log Koc was 4.08 (Koc = 12074.9 L/kg).
Key value for chemical safety assessment
- Koc at 20 °C:
- 12 074.9
Additional information
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