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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:
11.7 L/kg
Remarks on result:
other: Estimate from MCI:
Type:
log Koc
Value:
0.399 dimensionless
Remarks on result:
other: Kowwin estimate

--------------------------- KOCWIN v2.00 Results ---------------------------

NOTE: METAL (Na, Li or K) HAS BEEN REMOVED TO ALLOW ESTIMATION via MCI!

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 3.664

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.5098

        Fragment Correction(s):

                 1  Thiocarbonyl (C=S) .................. : -0.5701

                 1  Ether, aliphatic (-C-O-C-) .......... : -0.8716

        Corrected Log Koc .................................. : 1.0681

 

                        Estimated Koc: 11.7 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : -1.33

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.1894

        Fragment Correction(s):

                 1  Thiocarbonyl (C=S) .................. : 0.3004

                 1  Ether, aliphatic (-C-O-C-) .......... : -0.0906

        Corrected Log Koc .................................. : 0.3993

 

                        Estimated Koc: 2.508 L/kg  <===========

 

Validity criteria fulfilled:
yes
Conclusions:
KOCWIN predicts a Koc value of11.7 L/kg (log Koc 1.06)
The adsorption coefficient (Koc) was estimated using the KOCWIN v2.00 QSAR model available from the US EPA. The estimated adsorption coefficient was 11.7 L/kg (log Koc 1.06)
Executive summary:

The log of the adsorption coefficient (KOC) of Reaction mass of SIBX was estimated to be log KOC = 1.06 which is equal to a KOC value of11.7using theKOCWIN v2.00 QSAR method. This value indicates that Reaction mass of SIBX will be adsorbed by organic carbon in soil. Reaction mass of SIBX 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

Reaction mass of SIBX and xanthates in general adsorbs strongly to sulphide minerals but has less affinityfor surfaces in general.TheKOC valueof11.7 also suggest this conclusion.

Endpoint:
adsorption / desorption: screening
Data waiving:
other justification
Justification for data waiving:
other:

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 11.7 L/kg (log Koc 1.06).
The log of the adsorption coefficient (KOC) of Reaction mass of SIBX e was estimated to be log KOC = 1.06 which is equal to a KOC value of 11.7 using the KOCWIN v2.00 QSAR method. This value indicates that Sodium isobutyl xanthate will be adsorbed by organic carbon in soil. Reaction mass of SIBX 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
Reaction mass of SIBX and xanthates in general adsorbs strongly to sulphide minerals but has less affinity for surfaces in general. The KOC value of 11.7 also suggest this conclusion.

Key value for chemical safety assessment

Koc at 20 °C:
11.7

Additional information

The log of the adsorption coefficient (KOC) of Reaction mass of SIBXwas estimated to be log KOC = 1.06 which is equal to a KOC value of 11.7 using the KOCWIN v2.00 QSAR method. This value indicates that Reaction mass of SIBX will be adsorbed by organic carbon in soil. Reaction mass of SIBX 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

Reaction mass of SIBX and xanthates in general adsorbs strongly to sulphide minerals but has less affinity for surfaces in general. The KOC value of 11.7 also suggest this conclusion.

The estimated Soil Adsorption Coefficient was 11.7 L/kg measured by calculation from EPI SuiteTM v4.1 Program. This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency

  

SMILES : O(C(CC)C)C(S([Na]))=S

CHEM  :

MOL FOR: C5 H9 O1 S2 Na1

MOL WT : 172.24

--------------------------- KOCWIN v2.00 Results ---------------------------

NOTE: METAL (Na, Li or K) HAS BEEN REMOVED TO ALLOW ESTIMATION via MCI!

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 3.664

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.5098

        Fragment Correction(s):

                 1  Thiocarbonyl (C=S) .................. : -0.5701

                 1  Ether, aliphatic (-C-O-C-) .......... : -0.8716

        Corrected Log Koc .................................. : 1.0681

 

                        Estimated Koc: 11.7 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : -1.33

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 0.1894

        Fragment Correction(s):

                 1  Thiocarbonyl (C=S) .................. : 0.3004

                 1  Ether, aliphatic (-C-O-C-) .......... : -0.0906

        Corrected Log Koc .................................. : 0.3993

 

                        Estimated Koc: 2.508 L/kg  <===========

 

 

[LogKoc: 1.06]