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EC number: 202-409-1 | CAS number: 95-31-8
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- QSAR prediction
- Guideline:
- other: REACH guidance QSARs R6, May/July 2008
- Principles of method if other than guideline:
- Estimation Program Interface EPI-Suite version 4.11: KOCWIN (v2.00) for the estimation of the organic carbon-normalized sorption coefficient for soil and sediment (Koc).
The Estimation Program Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics, and Syracuse Research Corporation (SRC). © 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM (Published online in November 2012). - GLP compliance:
- no
- Type of method:
- other: Estimation
- Media:
- soil
- Radiolabelling:
- no
- Type:
- log Koc
- Value:
- 2.762
- Remarks on result:
- other: calculation (logKow method)
- Type:
- log Koc
- Value:
- 4.059
- Remarks on result:
- other: calculation (MCI method)
- Phase system:
- other: Koc
- Type:
- other: Koc
- Value:
- 578 L/kg
- Remarks on result:
- other: calculation (logKow method)
- Phase system:
- other: Koc
- Type:
- other: Koc
- Value:
- 11 470 L/kg
- Remarks on result:
- other: calculation (MCI method)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The QSAR determination of the carbon partition coefficient for N-tert-butylbenzothiazole-2-sulphenamide was calculated at 578 L/kg (logKow method) and 11470 L/kg (MCI method) for the unaffected molecule of N-tert-butylbenzothiazole-2-sulphenamide as any decomposition (e.g. hydrolysis) of N-tert-butylbenzothiazole-2-sulphenamide is not taken into account by the program.
- Executive summary:
The organic carbon partition coefficient (Koc) for N-tert-butylbenzothiazole-2-sulphenamide was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v 4.11. The Koc was estimated to be 578 L/kg (logKow method), and 11470 L/kg (MCI method). The results relate to the unaffected molecule of N-tert-butylbenzothiazole-2-sulphenamide as any decomposition (e.g. hydrolysis) of N-tert-butylbenzothiazole-2-sulphenamide is not taken into account by the program.
Reference
Validity of the model:
1. Defined Endpoint: Organic carbon partition coefficient, given as logarithmic Koc and Koc
2. Unambigous algorithm: Based on structure of the molecule, the following fragment was applied: -N-C, Nitrogen to Carbon (aliphatic). The number of times of the fragments that occurs in the structure of the substance applied by the program is verified. For estimation of logKoc according to the logKow method the experimental logKow of 3.36 as calculated by the program was used.
3. Applicable domain: With a molecular weight of 238.4 g/mole the substance is within the range of the training set (32 - 665 g/mole) as well as in the validation set (27 - 991 g/mole). Regarding the structure of N-tert-butylbenzothiazole-2-sulphenamide, the fragment descriptors found by the program are complete.
4a. Statistical characteristics (MCI method): N training set without corrections = 69; N training set with correction = 447; N validation set = 158; Correction coefficient of the total training set without corrections r² = 0.967; Correlation coefficient of the total training set with corrections r² = 0.900; Correlation coefficient of the total validation set r² = 0.850.
4b. Statistical characteristics (Kow method): N training set without corrections = 68; N training set with correction = 447; N validation set = 150; Correction coefficient of the total training set without corrections r² = 0.877; Correlation coefficient of the total training set with corrections r² = 0.855; Correlation coefficient of the total validation set r² = 0.778.
5. Mechanistic interpretation: Log Koc is estimated based on the likeliness of a substance for sorption to surfaces of soil/sediment particles. The log Koc is a physical inherent property used extensively to describe a chemical's likeliness to adsob to organic carbon. Adequacy of prediction:
The result for N-tert-butylbenzothiazole-2-sulphenamide falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate.
Description of key information
The QSAR determination of the carbon partition coefficient for N-tert-butylbenzothiazole-2-sulphenamide was calculated at 578 L/kg (logKow method) and 11470 L/kg (MCI method) for the unaffected molecule of N-tert-butylbenzothiazole-2-sulphenamide as any decomposition (e.g. hydrolysis) of N-tert-butylbenzothiazole-2-sulphenamide is not taken into account by the program. Due to the fast hydrolysis of TBBS also partition coefficients of the identified hydrolysis products MBT and ter-butylamine are taken for risk assessment.
Key value for chemical safety assessment
- Koc at 20 °C:
- 578
Additional information
Due to the fast hydrolysis of TBBS, only adsorption coefficients of the degradation products are relevant for risk assessment of TBBS in the environment. The identified hydrolysis products are MBT and tert-butylamine. The measured logKoc-values of MBT for different tested soil types were in the range of 2.51 - 3.13, and for the tested sediment types between 3.33 - 3.55 (CMA, 1989). According to the classification scheme of Swann et al. (1983) experimentally estimated log Koc-values lower than 3.7 indicates a moderate to strong sorption potential to soil and sediment and suggests a slow migration potential to ground water. As a worst-case assumption, the lowest log Koc of 2.51 is used for further assessment such as distribution modeling and PNECs through EPM method. The hydrolysis product tert-butylamine however indicates a low affinity to adsorption with a logKoc of 1.43.
[LogKoc: 2.76]
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