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Registration Dossier
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EC number: 232-087-8 | CAS number: 7785-70-8
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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
- Remarks:
- Internationally accepted method, EPI-Suite, EPA (USA)
- Justification for type of information:
- See attached the QMRF and QPRF for the QSAR model.
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992).
SRC.1991. Group Contribution Method for Predicting Soil Sorption Coefficients. William Meylan & Philip H. Howard, Syracuse Research Corporation (June 3, 1991). EPA Contract No. 68-D8-0117 (Work Assignment 2-19); SRC F0118-219. - Specific details on test material used for the study:
- SMILES: C(C(CC1C2)C1(C)C)(=C2)C
- Key result
- Type:
- Koc
- Value:
- 1 020 L/kg
- Remarks on result:
- other: QSAR predicted value
- Key result
- Type:
- log Koc
- Value:
- 3.009 dimensionless
- Remarks on result:
- other: QSAR predicted value
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1020 L/kg and Log Koc: 3.0087.
- Executive summary:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1020 L/kg and Log Koc: 3.0087.
Reference
KOCWIN predicted that the test compound has a Koc of 1020 L/kg and a log Koc of 3.0087.
Description of key information
Key study: KOCWIN v2.00, MCI method. The estimated soil adsorption coefficient is 1020 L/kg (Log Koc: 3.0087).
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 020
Additional information
Key study: KOCWIN v2.00, MCI method. The estimated soil adsorption coefficient is 1020 L/kg (Log Koc: 3.0087).
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