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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.

Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

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Administrative data

Link to relevant study record(s)

Reference
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

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.

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.

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