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EC number: 234-196-6 | CAS number: 10591-84-1
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
Description of key information
The bioaccumulation factor of the test material was estimated to be 586 concluding that the substance has a moderate potential to bioaccumulate in biota.
Key value for chemical safety assessment
- BCF (aquatic species):
- 586 L/kg ww
Additional information
The bioaccumulation potential of the substance is described by two studies in a weight-of-evidence approach:.
1. Experimental study (MITI 1992) with the structural analogue MBTS (di(benzothiazol-2-yl) disulphide, CAS 120-78-5).
In a flow-throug test with cyprinus carpio according to OECD 305 a BCF of 26 was obtained. Read-across from MBTS to Vulkazit I is justified according to similarity in structure, according to geometry of the molecules and to physical chemical data.N,N-Dimethyldiphenylthiuram disulphide is considered to be a structural analogue of MBTS. The C=S double bond in Vulkacit I has been converted to a C-S-C structural element forming the 5-ring in MBTS. Except the 2 methyl groups linked to the nitrogen which are not present in MBTS, all other structural elements are identical.
Melting point, molecular weight and vapour pressure are in the same order of magnitude for the 2 substances. Especially the molecular weight in the range of 350 is an important factor for a possible uptake by fish.
Partition coefficient: This is the main driving parameter for BCF. The measured values of 4.5 and 4.7 are quite similar.
Water solubility: It was found that Vulkacit I is poorly water soluble. For MBTS no reliable data are available due to high instability of the substance in aqueous systems.
Dissociation constant: The pKa-values show that in neutral pH regions, both substances are present in neutral (undissociated) form.
Geometry: Shape of a molecule is an important factor for the possible uptake of a substance by fish.Model calculation performed with Marvin Sketch v. 5.3.3 show that length and three-dimensional form of the 2 molecules are similar.
A detailed read-across justification document is attached to IUCLID file in chapter 13.
2. Predicted BCF value using model calculations (Currenta 2013).
The model is validated with about 300 organic neutral substances. Of particular interest is that the training set of the model contains a structural analogue, EC name di(benzothiazol-2-yl) disulphide, CAS No. 120-78-5. This substance is similar to N,N-Dimethyldiphenylthiuram disulphide where the C=S double bond has been converted to a C-S-C structural element forming the 5-ring. Except the 2 methyl groups linked to the nitrogen which are not present in di(benzothiazol-2-yl) disulphide, all other structural elements are identical. For di(benzothiazol-2-yl) disulphide a BCF value of 25 was estimated by the program. The experimental value of 26 (MITI 1992) is highly consistent with the estimated value proving that the predictions for these type of molecules with the common structural element C6H5-N (S)-S-S-N-(S)-C6H5 are reliable. Using the model a BCF of 586 is predicted. The higher BCF value is explained by the fact that Vulkacit I contains 2 additional methyl groups compared to MBTS making the molecule more lipophylic.
Within the scope of the Persistency-Bioaccumulation-Toxicity (PBT)-Assessment, the substancedoes not fulfill the B/vB-criterion.
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