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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
Remarks:
adsorption/desorption
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
In accordance with column 2 of REACH Annex IX, the adsorption/desorption screening test does not need to be conducted as the substance can be expected to have a low potential for adsorption based on its intrinsic properties (log Kow <3). However, a Koc value is required for the sediment and soil PNEC derivations. Therefore, a QSAR value is proposed.
Justification for type of information:
QSAR prediction
Principles of method if other than guideline:
Validated QSAR.
Type of method:
other: QSAR
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
n.a.
Key result
Type:
Koc
Value:
335.5 L/kg
Temp.:
20 °C
Remarks on result:
other: See remarks
Remarks:
QSAR result
Executive summary:

In accordance with column 2 of REACH Annex VIII, the adsorption/desorption test (required in § 9.3.1) does not need to be conducted as the substance can be expected to have a low potential for adsorption. The substance has indeed a low octanol-water partition coefficient (log Pow = 1.17). However, a Koc value is required for the estimation of several PNECs. Therefore, Koc was estimated by a validated Q-SAR model using the molecular connectivity method (MCI) with the Kocwin 2.0 software. Tetramethylthiuram monosulphide has 4 aliphatic nitrogen to carbon groups, which falls in the scope of the MCI model, as indicated in appendix D of the user manual of Kocwin 2.0. However, it has also two dithiocarbonyl groups, which is outside the scope of the MCI model (one dithiocarbonyl group max). Results are therefore to take with caution. Koc=335.5 L/kg

Description of key information

Key value for chemical safety assessment

Koc at 20 °C:
335.5

Additional information

In accordance with column 2 of REACH Annex VIII, the adsorption/desorption test (required in § 9.3.1) does not need to be conducted as the substance can be expected to have a low potential for adsorption. The substance has indeed a low octanol-water partition coefficient (log Pow = 1.17). However, a Koc value is required for the estimation of several PNECs. Therefore, Koc was estimated by a validated Q-SAR model using the molecular connectivity method (MCI) with the Kocwin 2.0 software. Tetramethylthiuram monosulphide has 4 aliphatic nitrogen to carbon groups, which falls in the scope of the MCI model, as indicated in appendix D of the user manual of Kocwin 2.0. However, it has also to dithiocarbonyl groups, which is outside the scope of the MCI model (one dithiocarbonyl group max). Results are therefore to take with caution. Koc=335.5 L/kg

[LogKoc: 2.53]