Registration Dossier
Registration Dossier
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EC number: 209-527-2 | CAS number: 584-03-2
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 25-Mar-20
- 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:
- Please refer to attached justification.
- Guideline:
- other: REACH Guidance on QSARs R.6
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- -Doucette, W.J. 2000. Soil and sediment sorption coefficients. In: Handbook of Property Estimation Methods, Environmental and Health Sciences. R.S. Boethling & D. Mackay (Eds.), Boca Raton, FL: Lewis Publishers (ISBN 1-56670-456-1).
-Meylan, W., P.H. Howard and R.S. Boethling. 1992. Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
-Sabljic, A. 1984. Predictions of the nature and strength of soil sorption of organic pollutants by molecular topology. J. Agric. Food Chem. 32:243-246
-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:
CCC(CO)O - Key result
- Type:
- log Koc
- Value:
- 0.268 dimensionless
- Remarks on result:
- other: QSAR predicted value
- Remarks:
- log Kow method
- Type:
- log Koc
- Value:
- -0.572 dimensionless
- Remarks on result:
- other: QSAR predicted value
- Remarks:
- MCI method
- Conclusions:
- The soil adsorption/desorption coefficient (log Koc) of the test substance was predicted to be 0.268 (KOCWIN: log Kow method).
- Executive summary:
The soil adsorption/desorption coefficient of the test item was predicted using a QSAR approach (KOCWIN v2.00; integrated in the Estimation Programme Interface (EPI) Suite programme for Microsoft Windows v4.11). In accordance with ECHA’s Guidance on Information Requirements and Chemical Safety Assessment Chapter R.7a: Endpoint Specific Guidance (Version 6.0, July 2017), Section R.7.1.15.4, it is suitable to use a QSAR predicted value to fulfil this endpoint under certain circumstances, for the tonnage band under which the substance is to be registered (Annex VIII).
Two predictions were performed using KOCWIN: the log Kow method and the MCI method. In both instances, the test item was within the molecular weight domain of the models training set. Furthermore, surface activity was ruled out following structural assessment. The accuracy of the prediction was refined using the log Kow derived from an experimental study (OECD 117; see Watanabe, 2017), where the log Kow value was determined to be < 0.3. A log Kow value of 0.3 was used for the KOCWIN model run.
The adsorption/desorption coefficient (log Koc) of the test substance was predicted to be 0.268 using the log Kow method.
The adsorption/desorption coefficient (log Koc) of the test substance was predicted to be -0.572 using the MCI method.
Reference
KOCWIN predicted that the test substance has a log Koc of:
Log Koc |
|
Log Kow method |
MCI method |
0.268 |
-0.572 |
Description of key information
The soil adsorption/desorption coefficient of the test item was predicted using a QSAR approach (KOCWIN v2.00; integrated in the Estimation Programme Interface (EPI) Suite programme for Microsoft Windows v4.11). In accordance with ECHA’s Guidance on Information Requirements and Chemical Safety Assessment Chapter R.7a: Endpoint Specific Guidance (Version 6.0, July 2017), Section R.7.1.15.4, it is suitable to use a QSAR predicted value to fulfil this endpoint under certain circumstances, for the tonnage band under which this substance is to be registered (Annex VIII).
Two predictions were performed using KOCWIN: the log Kow method and the MCI method. In both instances, the test item was within the molecular weight domain of the models training set. Furthermore, surface activity was ruled out following structural assessment. The accuracy of the prediction was refined using the log Kowderived from an experimental study (OECD 117; see Watanabe, 2017), where the log Kow value was determined to be < 0.3. A log Kow value of 0.3 was used for the KOCWIN model run.
The adsorption/desorption coefficient (log Koc) of the test substance was predicted to be 0.268 using the log Kow method.
The adsorption/desorption coefficient (log Koc) of the test substance was predicted to be -0.572 using the MCI method.
Key value for chemical safety assessment
- Koc at 20 °C:
- 1.854
Additional information
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