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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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, other
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
24 November 2017
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:
1. SOFTWARE; EPISuite v4.11

2. MODEL (incl. version number) ; KOCWIN v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: CCC(C)C(=O)OC(C)C
MOL FOR: C8 H16 O2
MOL WT: 144.22
Log Kow (octanol-water): 3.30

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Episuite is a software program developed by the EPA and is recognised internationally as the accepted QSAR software.

5. APPLICABILITY DOMAIN
no data

6. ADEQUACY OF THE RESULT
Result from EPISUITE is appropriate in the absence of other data on physicochemical characteristics. The log Koc was determined to be Log Koc 2.685 by EPISuite v 4.11.
Qualifier:
no guideline required
Principles of method if other than guideline:
- Software tool(s) used including version: EPISuite v4.11
- Model(s) used: KOCWIN v2.00
Key result
Sample No.:
#1
Type:
Koc
Value:
484 L/kg
Key result
Sample No.:
#1
Type:
log Koc
Value:
2.685 dimensionless
Conclusions:
The log Koc was determined to be Log Koc 2.685 by EPISuite v 4.11.

Description of key information

The Koc was calculated by EPISuite QSAR.

Key value for chemical safety assessment

Koc at 20 °C:
484

Additional information

[LogKoc: 2.685]