Registration Dossier
Registration Dossier
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EC number: 953-265-8 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- 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:
- 1. SOFTWARE: EPI-SUITE EPA (USA)
2. MODEL (incl. version number): KOCWIN v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS Number: 17650-84-9
SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The QMRF is available in "Attached justification".
5. APPLICABILITY DOMAIN: The QPRF is available in 'Attached justification'.
6. ADEQUACY OF THE RESULT: The QPRF is available in 'Attached justification'. - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Calculation by EPI-Suite v4.11, EPA (USA),KOCWIN v2.00 estimate.
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:CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O
- Key result
- Type:
- Koc
- Value:
- 544.2 L/kg
- Remarks on result:
- other: QSAR Predicted value (MCI Method)
- Key result
- Type:
- log Koc
- Value:
- 2.736
- Remarks on result:
- other: QSAR Predicted value (MCI Method)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The calculated Koc is 544.2 L/kg and log Koc is 2.736 ( EPI Suite, KOCWIN v2.00, MCI method).
- Executive summary:
The calculated Koc is 544.2 L/kg and log Koc is 2.736 ( EPI Suite, KOCWIN v2.00, MCI method).
- Endpoint:
- adsorption / desorption, other
- 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:
- 1. SOFTWARE: EPI-SUITE EPA (USA)
2. MODEL (incl. version number): KOCWIN v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS Number: 117-39-5
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The QMRF is available in "Attached justification".
5. APPLICABILITY DOMAIN: The QPRF is available in 'Attached justification'.
6. ADEQUACY OF THE RESULT: The QPRF is available in 'Attached justification'. - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Calculation by EPI-Suite v4.11, EPA (USA),KOCWIN v2.00 estimate.
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: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
- Key result
- Type:
- Koc
- Value:
- 315.1 L/kg
- Remarks on result:
- other: QSAR Predicted value (MCI Method)
- Key result
- Type:
- log Koc
- Value:
- 2.498
- Remarks on result:
- other: QSAR Predicted value (MCI Method)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The calculated Koc is 315.1 L/kg and log Koc is 2.498 ( EPI Suite, KOCWIN v2.00, MCI method).
- Executive summary:
The calculated Koc is 315.1 L/kg and log Koc is 2.498 ( EPI Suite, KOCWIN v2.00, MCI method).
- Endpoint:
- adsorption / desorption, other
- 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:
- 1. SOFTWARE: EPI-SUITE EPA (USA)
2. MODEL (incl. version number): KOCWIN v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS Number: 482-35-9
SMILES: c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The QMRF is available in "Attached justification".
5. APPLICABILITY DOMAIN: The QPRF is available in 'Attached justification'.
6. ADEQUACY OF THE RESULT: The QPRF is available in 'Attached justification'. - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Calculation by EPI-Suite v4.11, EPA (USA),KOCWIN v2.00 estimate.
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: c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
- Key result
- Type:
- Koc
- Value:
- 146.9 L/kg
- Remarks on result:
- other: QSAR Predicted value (MCI Method)
- Key result
- Type:
- log Koc
- Value:
- 2.167
- Remarks on result:
- other: QSAR Predicted value (MCI Method)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The calculated Koc is 146.9 L/kg and log Koc is 2.167 ( EPI Suite, KOCWIN v2.00, MCI method).
- Executive summary:
The calculated Koc is 146.9 L/kg and log Koc is 2.167 ( EPI Suite, KOCWIN v2.00, MCI method).
- Endpoint:
- adsorption / desorption, other
- 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:
- 1. SOFTWARE: EPI-SUITE EPA (USA)
2. MODEL (incl. version number): KOCWIN v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS Number: 153-18-4
SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(Oc4cc(cc(c4C3(=O))O)O)c5cc(c(cc5)O
)O)O)O)O)O)O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The QMRF is available in "Attached justification".
5. APPLICABILITY DOMAIN: The QPRF is available in 'Attached justification'.
6. ADEQUACY OF THE RESULT: The QPRF is available in 'Attached justification'. - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Calculation by EPI-Suite v4.11, EPA (USA),KOCWIN v2.00 estimate.
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: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(Oc4cc(cc(c4C3(=O))O)O)c5cc(c(cc5)O
)O)O)O)O)O)O)O - Key result
- Sample No.:
- #1
- Type:
- Koc
- Value:
- 713.3 L/kg
- Remarks on result:
- other: QSAR Predicted value (MCI Method)
- Key result
- Sample No.:
- #1
- Type:
- log Koc
- Value:
- 2.85
- Remarks on result:
- other: QSAR Predicted value (MCI Method)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The calculated Koc is 713.3 L/kg and log Koc is 2.85 ( EPI Suite, KOCWIN v2.00, MCI method).
- Executive summary:
The calculated Koc is 713.3 L/kg and log Koc is 2.85 ( EPI Suite, KOCWIN v2.00, MCI method).
Referenceopen allclose all
KOCWIN v2.00 predicted that the test item has a Koc = 544.2 L/kg and a logKoc = 2.736 (MCI method, worst case).
KOCWIN v2.00 predicted that the test item has a Koc = 315.1 L/kg and a logKoc = 2.498 (MCI method, worst case).
KOCWIN v2.00 predicted that the test item has a Koc = 146.9 L/kg and a logKoc = 2.167 (MCI method, worst case).
KOCWIN v2.00 predicted that the test item has a Koc = 713.3 L/kg and a logKoc = 2.85 (MCI method, worst case).
Description of key information
Key study. EPI-Suite, KOCWIN v2.00. The weighted average Koc value of the adsorption/desorption for the test substance is 611.6 L/Kg and the weighted average Log Koc is 2.731.
Key value for chemical safety assessment
- Koc at 20 °C:
- 611.6
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
