Registration Dossier
Registration Dossier
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EC number: 939-066-9 | CAS number: -
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: N(H)(H)(H)(H)OC(=O)CCCCCCCCCCCCCCCCC
- Key result
- Type:
- Koc
- Value:
- 23 370 L/kg
- Remarks on result:
- other: QSAR predicted value
- Key result
- Type:
- log Koc
- Value:
- 4.369 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: 23370 L/kg and Log Koc: 4.369.
- Executive summary:
The substance estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 23370 L/kg and Log Koc: 4.369.
- 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: N(H)(H)(H)(H)OC(=O)CCCCCCCCCCCCCCC
- Key result
- Type:
- Koc
- Value:
- 7 038 L/kg
- Remarks on result:
- other: QSAR predicted value
- Key result
- Type:
- log Koc
- Value:
- 3.847 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: 7038 L/kg and Log Koc: 3.847.
- Executive summary:
The substance estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 7038 L/kg and Log Koc: 3.847.
Referenceopen allclose all
KOCWIN predicted that the test substance has a Koc of 2.337e+004 L/kg and a log Koc of 4.3687.
KOCWIN predicted that the test substance has a Koc of 7038 L/kg and a log Koc of 3.8474.
Description of key information
Key study: The estimated soil adsorption coefficient for ammonium stearate (main constituent of the substance) is Koc: 23370 L/kg and Log Koc: 4.369 (KOCWIN v2.00, MCI method)
Key study: The estimated soil adsorption coefficient for ammonium palmitate (main constituent of the substance) is Koc: 7038 L/kg and Log Koc: 3.847 (KOCWIN v2.00, MCI method)
Key value for chemical safety assessment
- Koc at 20 °C:
- 23 370
Additional information
Key study: The estimated soil adsorption coefficient for ammonium stearate (main constituent of the substance) is Koc: 23370 L/kg and Log Koc: 4.369 (KOCWIN v2.00, MCI method)
Key study: The estimated soil adsorption coefficient for ammonium palmitate (main constituent of the substance) is Koc: 7038 L/kg and Log Koc: 3.847 (KOCWIN v2.00, MCI method)
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