Sodium O-ethyl dithiocarbonate

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption: screening

Remarks:

(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:

4 L/kg

Remarks on result:

other: Estimate from MCI:

Type:

log Koc

Value:

0.602 dimensionless

Remarks on result:

other: Koc Estimate from MCI

KOCWIN Program (v2.00) Results:

==============================

SMILES : S=C(S([Na]))OCC

CHEM  : Carbonodithioic acid, O-ethyl ester, sodium salt

MOL FOR: C3 H5 O1 S2 Na1

MOL WT : 144.18

 Koc Estimate from MCI:

        First Order Molecular Connectivity Index ........... : 2.770

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.0438

        Fragment Correction(s):

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

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

        Corrected Log Koc .................................. : 0.6021

 

                        Estimated Koc: 4 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : -2.24

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : -0.3139

        Fragment Correction(s):

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

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

        Corrected Log Koc .................................. : -0.1041

 

                        Estimated Koc: 0.7869 L/kg  <===========

 

Validity criteria fulfilled:

yes

Conclusions:

KOCWIN predicts a Koc value of 4 L/kg (log Koc 0.602)
The adsorption coefficient (Koc) was estimated using the KOCWIN v2.00 QSAR model available from the US EPA. The estimated adsorption coefficient was 4 L/kg (log Koc 0.602)

Executive summary:

The log of the adsorption coefficient (KOC) of SEX was estimated to be log KOC = 0.602 which is equal to a KOC value of 4 using theKOCWIN v2.00 QSAR method. This value indicates that SEX will be adsorbed by organic carbon in soil. SEX 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

SEX and xanthates in general adsorbs strongly to sulphide minerals but has less affinityfor surfaces in general. The KOC value of 4 also suggest this conclusion.

Reference 2

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:

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 4L/kg (log Koc 0.602).
The log of the adsorption coefficient (KOC) of SEX was estimated to be log KOC = 0.602 which is equal to a KOC value of 4 using the KOCWIN v2.00 QSAR method. This value indicates that SEX will  be adsorbed by organic carbon in soil. SEX 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
SEX and  xanthates in general adsorbs strongly to sulphide minerals but has less affinity for surfaces in general. 
The KOC value of 4 also suggest this conclusion.

Key value for chemical safety assessment

Koc at 20 °C:

4

Additional information

The log of the adsorption coefficient (KOC) of SEX was estimated to be log KOC = 0.602 which is equal to a KOC value of 4 using theKOCWIN v2.00 QSAR method. This value indicates that SEX will be adsorbed by organic carbon in soil. SEX can be classified to be of very high mobility in soilaccording these resultsand does not have a high potential for adsorption to soil

SEX and xanthates in general adsorbs strongly to sulphide minerals but has less affinity for surfaces in general. The KOC value of 4 also suggest this conclusion.

 

SMILES : S=C(S([Na]))OCC

CHEM  : Carbonodithioic acid, O-ethyl ester, sodium salt

MOL FOR: C3 H5 O1 S2 Na1

MOL WT : 144.18

 Koc Estimate from MCI:

        First Order Molecular Connectivity Index ........... : 2.770

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.0438

        Fragment Correction(s):

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

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

        Corrected Log Koc .................................. : 0.6021

 

                        Estimated Koc: 4 L/kg  <===========

 

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow (Kowwin estimate) ......................... : -2.24

        Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : -0.3139

        Fragment Correction(s):

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

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

        Corrected Log Koc .................................. : -0.1041

 

                        Estimated Koc: 0.7869 L/kg  <===========

 

[LogKoc: 0.602]