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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 248-704-9 | CAS number: 27871-49-4
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
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on information requirements and chemical safety assessment, chapter R.6: QSARs and grouping of chemicals, May 2008.
- Principles of method if other than guideline:
- QSAR calculation
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- - Name of test material: Methyl-S-lactate
- SMILES: C(=O)(C(C)O)OC - Key result
- Type:
- Koc
- Value:
- 1 L/kg
- Remarks on result:
- other: Estimate from Molecular Connectivity Index
- Type:
- Koc
- Value:
- 1.195 L/kg
- Remarks on result:
- other: Estimate from Log Kow
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The calculated KOC from the molecular connectivity index is 1 L/kg.
- Executive summary:
Both estimated soil adsorption coefficients indicate that the substance has a low tendency to adsorb onto soil particles. The KOC based on the log Kow data was estimated at 1.195 L/kg. The KOC calculated based on the molecular connectivity index is 1 L/kg. The KOC estimated via the molecular connectivity method (MCI) is considered to be of higher relevance since it was found to outperform the log Kow based estimation method by the authors of the QSAR model.
Reference
The MCI methodology has an r², standard deviation and average deviation of 0.916, 0.330 and 0.263, respectively, versus 0.86, 0.429 and 0.321 for the Log Kow methodology. In consequence, the KOC estimated by the molecular connectivity method (MCI) is reported here since it was found to outperform the log Kow based estimation method by the authors of the QSAR model.
Description of key information
The KOC calculated based on the molecular connectivity index is 1 L/kg.
Key value for chemical safety assessment
- Koc at 20 °C:
- 1
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.
