Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 606-948-7 | CAS number: 2217-02-9
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Remarks:
- Estimated by calculation
- 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: CC1(C2CCC(C2)(C1O)C)C
- Key result
- Type:
- Koc
- Value:
- 74.33 L/kg
- Remarks on result:
- other: QSAR predicted value
- Key result
- Type:
- log Koc
- Value:
- 1.871 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: 74.33 L/kg and Log Koc: 1.8712.
- Executive summary:
The estimated soil adsorption coefficient is (KOCWIN v2.00, MCI method): Koc: 74.33 L/kg and Log Koc: 1.8712.
Reference
KOCWIN predicted that the test substance has a Koc of 74.33 L/kg and a log Koc of 1.8712.
Description of key information
Key study. EPI-Suite, KOCWIN v2.00. The estimated soil adsorption coefficient of the test substance is: Koc: 74.33 L/kg and Log Koc: 1.8712
Key value for chemical safety assessment
- Koc at 20 °C:
- 74.33
Additional information
Key study: The soil adsorption coefficient of the test substance was estimated by using EPI-Suite, KOCWIN v2.00. The calculated value was: Koc: 74.33 L/kg and Log Koc: 1.8712
[LogKoc: 1.8712]
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.
