Registration Dossier
Registration Dossier
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EC number: 259-869-1 | CAS number: 55860-53-2
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- QSAR prediction: (Q)SAR method with established scientific validity
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR model
- GLP compliance:
- no
- Remarks:
- not relevant
- Type of method:
- other: QSAR model
- Media:
- other: QSAR model
- Radiolabelling:
- no
- Test temperature:
- QSAR model
- Analytical monitoring:
- no
- Type:
- Koc
- Value:
- 144.4
- Remarks on result:
- other: Estimate from MCI:
- Type:
- log Koc
- Value:
- 2.159
- Remarks on result:
- other: Koc Estimate from MCI
- Validity criteria fulfilled:
- yes
- Conclusions:
- KOCWIN predicts a Koc value of 144.4 L/kg (log Koc 2.1595)
The adsorption coefficient (Koc) was estimated using the KOCWIN v2.00 QSAR model available from the US EPA. The estimated adsorption coefficient was 144.4 L/kg (log Koc 2.1595)
The log of the adsorption coefficient (KOC) of O-isobutyl ethylthiocarbamate was estimated to be log KOC = 2.1595 which is equal to a KOC value of 144.4using the KOCWIN v2.00 QSARmethod. - Executive summary:
The log of the adsorption coefficient (KOC) of O-isobutyl ethylthiocarbamate was estimated to be log KOC = 2.1595 which is equal to a KOC value of 144.4 using the KOCWIN v2.00 QSARmethod.
This value indicates that O-isobutyl ethylthiocarbamate will be adsorbed by organic carbon in soil. O-isobutyl ethylthiocarbamate can be classified to be of very high mobility in soilaccording these results and does not have a high potential for adsorption to soil. O-isobutyl ethylthiocarbamate adsorbs strongly to sulphide minerals but has less affinity for surfaces in general. The KOC value of 144.4 also suggest this conclusion.
- Endpoint:
- adsorption / desorption: screening
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- the study does not need to be conducted because the substance has a low octanol water partition coefficient and the adsorption potential of this substance is related to this parameter
Referenceopen allclose all
KOCWIN Program (v2.00) Results:
==============================
SMILES : O(C(=NCC)S)CC(C)C
CHEM : Carbamothioic acid, ethyl-, o-(2-methylpropyl) ester
MOL FOR: C7 H15 N1 O1 S1
MOL WT : 161.26
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 4.664
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.0311
Fragment Correction(s):
1 Ether, aliphatic (-C-O-C-) .......... : -0.8716
Corrected Log Koc .................................. : 2.1595
Estimated Koc: 144.4 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 3.81
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.0325
Fragment Correction(s):
1 Ether, aliphatic (-C-O-C-) .......... : -0.0906
Corrected Log Koc .................................. : 2.9419
Estimated Koc: 874.8 L/kg <===========
Description of key information
The log of the adsorption coefficient (KOC) of O-isobutyl ethylthiocarbamate was estimated to be log KOC = 2.1595 which is equal to a KOC value of 144.4 using the KOCWIN v2.00 QSARmethod.
This value indicates that O-isobutyl ethylthiocarbamate will be adsorbed by organic carbon in soil. O-isobutyl ethylthiocarbamate can be classified to be of very high mobility in soil according these results and does not have a high potential for adsorption to soil. O-isobutyl ethylthiocarbamate adsorbs strongly to sulphide minerals but has less affinity for surfaces in general. The KOC value of 144.4 also suggest this conclusion.
Key value for chemical safety assessment
- Koc at 20 °C:
- 144.4
Additional information
[LogKoc: 2.1595]
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