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Diss Factsheets

Environmental fate & pathways

Distribution modelling

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Administrative data

Endpoint:
distribution modelling
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2021
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 calculation: detailed information see "any other information on materials and methods" and "any other information on results"

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2021
Report date:
2021

Materials and methods

Model:
calculation according to Mackay, Level I
Calculation programme:
Fugacity-Based Environmental Equilibrium Partitioning Model; Environmetal Modelling Centre; Trent University Peterborough, Ontario, Canada. Version 3.00 (2004).
Release year:
2 004
Media:
other: air-biota-sediment(s)-soil-water-aerosol

Test material

Constituent 1
Chemical structure
Reference substance name:
N-tert-butylbenzothiazole-2-sulphenamide
EC Number:
202-409-1
EC Name:
N-tert-butylbenzothiazole-2-sulphenamide
Cas Number:
95-31-8
Molecular formula:
C11H14N2S2
IUPAC Name:
N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine
Test material form:
not specified
Details on test material:
- SMILES: n(c(c(s1)ccc2)c2)c1SNC(C)(C)C
- InChI: 1S/C11H14N2S2/c1-11(2,3)13-15-10-12-8-6-4-5-7-9(8)14-10/h4-7,13H,1-3H3
- Empirical formula: C11H14N2S2
- Molecular mass: 238.4 g/mole

Results and discussion

Percent distribution in media

Air (%):
0.723
Water (%):
72.7
Soil (%):
13.2
Sediment (%):
13.3
Susp. sediment (%):
0.086
Biota (%):
0.008
Aerosol (%):
0.067

Any other information on results incl. tables

In the model N-tert-butylbenzothiazole-2-sulphenamide is treated as a type 1 chemical, i.e. the chemical partitions into all environmental media. Estimation is carried at an environmental temperature of 25 °C.

Applicant's summary and conclusion

Conclusions:
The distribution of N-tert-butylbenzothiazole-2-sulphenamide (TBBS) in a "unit world" was calculated according to the Mackay fugacity model level I (Currenta, 2021) based on the physico-chemical properties. The main target compartment for N-tert-butylbenzothiazole-2-sulphenamide is water with 72.7 %, followed by sediment (13.3%) and soil (13.2%).
Executive summary:

The distribution of N-tert-butylbenzothiazole-2-sulphenamide (TBBS) in a "unit world" was calculated according to the Mackay fugacity model level I (Currenta, 2021) based on the physico-chemical properties. The main target compartment for N-tert-butylbenzothiazole-2-sulphenamide is water with 72.7 %, followed by sediment (13.3%) and soil (13.2%).