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EC number: 205-502-5 | CAS number: 141-79-7
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2011
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: QSAR calculation, limitations in design and reporting but otherwise adequate for assessment
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- (Q)SAR: QSAR linear regression analysis equations were developed utilizing Molecular Connectivity Index (MCI) and with log Kow as descriptor variable. Equations were calculated using data gathered from Schuurmann (2006) and other sources, split into polar and non-polar groups.
- GLP compliance:
- not specified
- Type of method:
- other: calculation
- Media:
- soil
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
no data reported - Radiolabelling:
- not specified
- Test temperature:
- no data reported
- Analytical monitoring:
- not specified
- Details on sampling:
- no data reported
- Details on matrix:
- no data reported
- Details on test conditions:
- no data reported
- Type:
- log Koc
- Value:
- 1.1
- Remarks on result:
- other: Molecular connectivity index
- Type:
- log Koc
- Value:
- 1.879
- Remarks on result:
- other: estimate from log Kow
- Conclusions:
- Calculation of log Koc made with KOCWIN delivers 2 results corresponding to 2 approaches, direct (MCI) log Koc = 1.1 and indirect (from log Kow) log Koc = 1.9.
- Executive summary:
The use of a QSAR to predict the log Kow is an appropriate technique. The substance falls within the applicability domain of the model.
Reference
As a reminder Log Kow(version 1.68 estimate): 1.37
SMILES : O=C(C=C(C)C)C
MOL FOR: C6 H10 O1
MOL WT : 98.15
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
First Order Molecular Connectivity Index : 3.126
Non-Corrected Log Koc (0.5213 MCI + 0.60) : 2.2293
Fragment Correction(s): 1 Ketone (-C-CO-C-): -1.1290
Corrected Log Koc : 1.1003
Estimated Koc: 12.6 L/kg
Koc estimate from log Kow:
Log Kow (experimental DB): 1.37
Non-corrected Log Koc (0.55313 logKow + 0.9251): 1.6829
Fragment correction(s) : 1 Ketone (-C-CO-C-): 0.1956
Corrected Log Koc : 1.8785
Estimated Koc: 75.59 L/kg
Description of key information
A valid QSAR gives a log Koc of 1.1
Key value for chemical safety assessment
- Koc at 20 °C:
- 12.6
Additional information
[LogKoc: 1.1]
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