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EC number: 221-656-6 | CAS number: 3179-31-5
- 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
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 019
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 1,2,4-triazole-3-thiol
- EC Number:
- 221-656-6
- EC Name:
- 1,2,4-triazole-3-thiol
- Cas Number:
- 3179-31-5
- Molecular formula:
- C2H3N3S
- IUPAC Name:
- 4H-1,2,4-triazole-3-thiol
- Test material form:
- solid: crystalline
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.398
- Temp.:
- 21 °C
- pH:
- 5
Any other information on results incl. tables
1.1 Overview of Determinations
The POWfor each determination, the mean, standard deviation and relative standard deviation of the six determinations are presented in the following table.
Table 10.1‑a POW
Step |
POW |
Mean POWStep |
Mean POW |
Standard Deviation |
Relative Standard Deviation |
1a |
0.39 |
0.39 |
0.40 |
0.012 |
3.0% |
1b |
0.39 |
||||
2a |
0.41 |
0.40 |
|||
2b |
0.40 |
||||
3a |
0.42 |
0.41 |
|||
3b |
0.40 |
The log POWfor each determination, the mean, standard deviation and relative standard deviation of the six determinations is presented in the following table.
Table 10.1‑b log POW
Step |
log POW |
Mean Log POW Step |
Mean log POW |
Range |
Standard Deviation |
Relative Standard Deviation |
1a |
-0.410 |
-0.412 |
-0.398 |
0.025 |
0.013 |
3.3% |
1b |
-0.414 |
|||||
2a |
-0.391 |
-0.395 |
||||
2b |
-0.398 |
|||||
3a |
-0.380 |
-0.387 |
||||
3b |
-0.393 |
1.2 log POW
The log POWof the test item3-Mercapto-1,2,4-triazolewas calculated as (log POW± standard deviation):
-0.398 ± 0.013
1.3 Validity
The six log POWs should lie in a range of ± 0.3 units.
The range was 0.025, corresponding to range ± 0.013
1.4 Mass Balance
The mass balances of the individual determinations are presented in the following table.
Table10.4‑aMass Balances
Step |
Amount in n-Octanol [mg] |
Amount inBuffer pH 5 [mg] |
Total |
Nominal Amount [mg] |
Difference [mg] |
Difference |
Recovery |
1a |
3.02 |
15.542 |
18.57 |
18.00 |
0.57 |
3.1% |
103.1% |
1b |
2.98 |
15.433 |
18.41 |
18.00 |
0.41 |
2.3% |
102.3% |
2a |
1.71 |
16.827 |
18.54 |
18.00 |
0.54 |
3.0% |
103.0% |
2b |
1.66 |
16.662 |
18.33 |
18.00 |
0.33 |
1.8% |
101.8% |
3a |
5.44 |
13.056 |
18.49 |
18.00 |
0.49 |
2.7% |
102.7% |
3b |
5.39 |
13.321 |
18.71 |
18.00 |
0.71 |
4.0% |
104.0% |
Applicant's summary and conclusion
- Conclusions:
- The analytical method showed good correlation coefficients and the measured concentrations lie in the working ranges. Therefore, the determination of the concentration of 3-Mercapto-1,2,4-triazole in n-octanol and buffer pH 5 can be considered valid.
The mass balance shows discrepancies below 5% at all three steps. These differences might be due to the measurement uncertainties of analytical instruments and of sample preparation.
The range of the determined log POWs was 0.025, corresponding to range of ± 0.013. Therefore, the determination was valid.
The determination of log POW using the shake flask method is possible in the range of -2 and 4. The log POW of the test item 3-Mercapto-1,2,4-triazole was stated as
-0.398 ± 0.013 (log POW ± standard deviation). - Executive summary:
The study was performed using the flask method. Partition coefficient was determined using n-octanol, saturated with Buffer pH 5 and buffer pH 5, saturated with n-octanol.
Three volume ratios of buffer pH 5 / n-octanol (saturated phases) (ratios 4 : 1, 2 : 1 and 1 : 1) were tested in duplicate.
The separated phases were analysed using HPLC as described in chapter 6.4.
The measurements of the phases gave the following log POWof the test item at the respective ratio:
Table3-a Results
Ratio1
Step log POW
Mean log POW
Standard Deviation
Relative Standard Deviation
4 : 1
-0.395
-0.398
0.013
3.3%
2 : 1
-0.412
1 : 1
-0.387
1Ratio of buffer pH 5 / n-octanol (saturated phases)
The test was performed at 21°C.
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