Registration Dossier

Diss Factsheets

Administrative data

Endpoint:
distribution modelling
Type of information:
(Q)SAR
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

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-cyclohexylbenzothiazole-2-sulfenamide
EC Number:
202-411-2
EC Name:
N-cyclohexylbenzothiazole-2-sulfenamide
Cas Number:
95-33-0
Molecular formula:
C13H16N2S2
IUPAC Name:
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine
Test material form:
not specified
Details on test material:
SMILES: n(c(c(s1)ccc2)c2)c1SNC(CCCC3)C3
InChI: 1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2

Results and discussion

Percent distribution in media

Air (%):
0.076
Water (%):
5.89
Soil (%):
46.6
Sediment (%):
47.1
Susp. sediment (%):
0.3
Biota (%):
0.03
Aerosol (%):
0.04

Any other information on results incl. tables

In the model N-cyclohexylbenzothiazole-2-sulphenamide (CBS) 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

Executive summary:

The distribution of N-cyclohexylbenzothiazole-2-sulphenamide (CBS) 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-cyclohexylbenzothiazole-2-sulphenamide (CBS) is sediment with 47.1 % and soil with 46.6%, followed by water with 5.89 %.