Registration Dossier
Registration Dossier
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EC number: 220-329-5 | CAS number: 2720-73-2
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- other: (Q)SAR calculated endpoint
- 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:
- 24.21
- Remarks on result:
- other: Estimate from MCI:
- Type:
- log Koc
- Value:
- 1.384
- Remarks on result:
- other: Koc Estimate from MCI
- Validity criteria fulfilled:
- yes
- Conclusions:
- KOCWIN predicts a Koc value of 24.21 L/kg (log Koc 1.3841)
The adsorption coefficient (Koc) was estimated using the KOCWIN v2.00 QSAR model available from the US EPA. The estimated adsorption coefficient was 24.21 L/kg (log Koc 1.3841) - Executive summary:
The log of the adsorption coefficient (KOC) of Potassium amyl xanthate was estimated to be log KOC = 1.3841 which is equal to a KOC value of 24.21 using the KOCWIN v2.00 QSAR method. This value indicates that Potassium amyl xanthate will be adsorbed by organic carbon in soil.Potassium amyl xanthate 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
Potassium amyl xanthate and xanthates in general adsorbs strongly to sulphide minerals but has less affinityfor surfaces in general. TheKOC valueof 24.21 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
- other:
Referenceopen allclose all
- KOCWIN Program (v2.00) Results:
==============================
SMILES : S=C(S(K))OCCCCC
CHEM : Carbonodithioic acid, O-pentyl ester, potassium salt
MOL FOR: C6 H11 O1 S2 K1
MOL WT : 202.37
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 4.270
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.8258
Fragment Correction(s):
1 Thiocarbonyl (C=S) .................. : -0.5701
1 Ether, aliphatic (-C-O-C-) .......... : -0.8716
Corrected Log Koc .................................. : 1.3841
Estimated Koc: 24.21 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : -0.76
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.5047
Fragment Correction(s):
1 Thiocarbonyl (C=S) .................. : 0.3004
1 Ether, aliphatic (-C-O-C-) .......... : -0.0906
Corrected Log Koc .................................. : 0.7145
Estimated Koc: 5.183 L/kg <==========
Description of key information
The adsorption coefficient (Koc) was estimated using the KOCWIN v2.00 QSAR model available from the US EPA. The estimated adsorption coefficient was 24.21L/kg (log Koc 1.3841).
The log of the adsorption coefficient (KOC) of Potassium amyl xanthate was estimated to be log KOC = 1.3841 which is equal to a KOC value of 24.21 using the KOCWIN v2.00 QSAR method. This value indicates that Potassium amyl xanthate will be adsorbed by organic carbon in soil. Potassium amyl xanthate 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
Potassium amyl xanthate and xanthates in general adsorbs strongly to sulphide minerals but has less affinity for surfaces in general.
The KOC value of 24.21 also suggest this conclusion.
Key value for chemical safety assessment
- Koc at 20 °C:
- 24.21
Additional information
According to “ANNEX IX- STANDARD INFORMATION REQUIREMENTS FOR SUBSTANCES MANUFACTURED OR IMPORTED IN QUANTITIES OF 100 TONNES OR MORE , an adsorption study need not be conducted if:
— based on the physicochemical properties the substance can be expected to have a low potential for adsorption (e.g. the substance has a low octanol water partition coefficient), or
— the substance and its degradation products decompose rapidly.
The log of the adsorption coefficient (KOC) of Potassium amyll xanthate was estimated to be log KOC =1.3841 which is equal to a KOC value of 24.21 using the KOCWIN v2.00 QSAR method. This value indicates that Potassium amyl xanthate will be adsorbed by organic carbon in soil. Potassium amyl xanthate 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
Potassium amyl xanthate and xanthates in general adsorbs strongly to sulphide minerals but has less affinity for surfaces in general.
The KOC value of 24.21 also suggest this conclusion.
The estimated Soil Adsorption Coefficient was 4L/kg measured by calculation from EPI SuiteTM v4.1 Program. This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency
KOCWIN Program (v2.00) Results:
==============================
SMILES : S=C(S(K))OCCCCC
CHEM : Carbonodithioic acid, O-pentyl ester, potassium salt
MOL FOR: C6 H11 O1 S2 K1
MOL WT : 202.37
--------------------------- KOCWIN v2.00 Results ---------------------------
First Order Molecular Connectivity Index ........... : 4.270
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.8258
Fragment Correction(s):
1 Thiocarbonyl (C=S) .................. : -0.5701
1 Ether, aliphatic (-C-O-C-) .......... : -0.8716
Corrected Log Koc .................................. : 1.3841
Estimated Koc: 24.21 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : -0.76
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.5047
Fragment Correction(s):
1 Thiocarbonyl (C=S) .................. : 0.3004
1 Ether, aliphatic (-C-O-C-) .......... : -0.0906
Corrected Log Koc .................................. : 0.7145
Estimated Koc: 5.183 L/kg <==========
[LogKoc: 1.3841]
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