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EC number: 700-991-6 | CAS number: 8007-24-7
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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: CCCCCCCCCCCCCCCc1cccc(O)c1
- Key result
- Type:
- Koc
- Value:
- 1 420 000 L/kg
- Remarks on result:
- other: QSAR predicted value
- Key result
- Type:
- log Koc
- Value:
- 6.147 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: 1.402e+006 L/kg and Log Koc: 6.1466.
- Executive summary:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1.402e+006 L/kg and Log Koc: 6.1466.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:Oc1cc(CCCCCCC\C=C\C\C=C\CCC)ccc1
- Key result
- Type:
- Koc
- Value:
- 1 420 000 L/kg
- Remarks on result:
- other: QSAR predicted value
- Key result
- Type:
- log Koc
- Value:
- 6.147 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: 1.402e+006 L/kg and Log Koc: 6.1466.
- Executive summary:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1.402e+006 L/kg and Log Koc: 6.1466.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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: Oc1cc(CCCCCCC/C=C\CCCCCC)ccc1
- Key result
- Type:
- Koc
- Value:
- 1 420 000 L/kg
- Remarks on result:
- other: QSAR predicted value
- Key result
- Type:
- log Koc
- Value:
- 6.147 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: 1.402e+006 L/kg and Log Koc: 6.1466.
- Executive summary:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 1.402e+006 L/kg and Log Koc: 6.1466.
Referenceopen allclose all
KOCWIN predicted Koc of 1.402e+006 L/kg and a log Koc of 6.1466.
KOCWIN predicted Koc of 1.402e+006 L/kg and a log Koc of 6.1466.
KOCWIN predicted Koc of 1.402e+006 L/kg and a log Koc of 6.1466.
Description of key information
Weight of evidence KOCWIN estimation for 3 main components:
Weight of evidence: 3-[(8Z)-pentadec-8-en-1-yl]phenol:
KOCWIN v2.00, MCI method. The test substance has a Koc = 1.402e+006 L/kg and a Log Koc = 6.147.
Weight of evidence: 3-pentadecylphenol
KOCWIN v2.00, MCI method. The test substance has a Koc = 1.402e+006 L/kg and a Log Koc = 6.147.
Weight of evidence: 3-[(8E, 11E)-pentadeca-8,11-dien-1-yl]phenol:
KOCWIN v2.00, MCI method. The test substance has a Koc = 1.402e+006 L/kg and a Log Koc = 6.147.
KOCWIN results prediction for all 3 main components are the same for all 3 main components.
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 420 000
Additional information
KOCWIN results prediction for all 3 main components are the same for all 3 main components. The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc = 1.402e+006 L/kg and a Log Koc = 6.147.
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