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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption/desorption
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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Principles of method if other than guideline:
QSAR
Type of method:
other: QSAR
Type:
Koc
Value:
3 758 L/kg
Remarks on result:
other: MCI method

SMILES : CC(C)(C)SSSSSC(C)(C)C

CHEM : MOL FOR: C8 H18 S5

MOL WT : 274.53

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

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 5.707

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.5749

Fragment Correction(s) --> NONE : ---

Corrected Log Koc .................................. : 3.5749

Estimated Koc: 3758 L/kg

Conclusions:
Koc estimation has been done using KOCWIN v2.00, based on molecular connectivity index. The result is log Koc = 3.5749, that is Koc = 3758 L/kg
Executive summary:

Koc estimation has been done using KOCWIN v2.00, based on molecular connectivity index. The structure of the molecule does not completely fall within the applicability domain of the QSAR. It is however considered acceptable for risk assessment. The result is log Koc = 3.5749, that is Koc = 3758 L/kg

Description of key information

The adsorption of polysulphide, di-tert-butyl has been estimated using KOCWIN. The Koc is equal to 3758 acording to Molecular Connectivity Index method

Key value for chemical safety assessment

Koc at 20 °C:
3 758

Additional information

The adsorption of polysulphide, di-tert-butyl has been estimated using KOCWIN, part of US-EPA's EPIWIN Suite. Two methods are described, one using MCI (Molecular Connectivity Index) the other being based on correlation with log Kow. The authors recommend the former which provides better r-square. Therefore the results of this calculation will be used.