Registration Dossier

Environmental fate & pathways

Adsorption / desorption

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
adsorption / desorption, other
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
key study
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
Principles of method if other than guideline:
KOCWIN™ 2008. Version 2.00. U.S. Environmental Protection Agency. http://www.epa.gov/oppt/exposure/pubs/episuite.htm
GLP compliance:
not specified
Key result
Type:
log Koc
Value:
9.42
Type:
Koc
Value:
2 622 000 000

SMILES : S=C(S[Zn]SC(=S)N(Cc(cccc1)c1)Cc(cccc2)c2)N(Cc(cccc3)c3)Cc(cccc4)c4

CHEM  : Carbamodithioic acid, dibutyl-, sodium salt

MOL FOR: C30 H28 N2 S4 Zn1

MOL WT : 610.20

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

 

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index ........... : 18.170

        Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 10.0717

        Fragment Correction(s):

                 4  Nitrogen to Carbon (aliphatic) (-N-C).. : -0.8509

                 *  Dithiocarbonyl (-S-C(=S)-N)............ : 0.1978

        Corrected Log Koc .................................. : 9.4186

 

                        Estimated Koc: 2.622e+009 L/kg  <===========

Description of key information

A maximum Koc value of 1.0E+06 L/kg is used in the assessment.

Key value for chemical safety assessment

Koc at 20 °C:
2 630 267 992

Additional information

No adsorption/desorption study is available for zinc bis(dibenzyldithiocarbamate). Therefore, the Koc was calculated with KOCWIN™ (U. S. EPA, 2008) using the Molecular Connectivity Index as zinc bis(dibenzyldithiocarbamate) is an ionic substance (for details see QMRF and QPRF as attached to the respective IUCLID entry and CSR Appendix A.2). The calculated Koc value is 2.6E+09 L/kg.

[LogKoc: 9.42]