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EC number: 200-252-3 | CAS number: 56-04-2
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
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- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
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- Auto flammability
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- Oxidation reduction potential
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- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
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- Additional physico-chemical information
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- Endpoint summary
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- Environmental data
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- Ecotoxicological Summary
- Aquatic toxicity
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- Short-term toxicity to fish
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- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
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- Additional toxicological data

Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Remarks:
- Reliablity 2
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Name: 6-Methyl-2-Thiouracil
Batch No: 151117
Purity 98.46%
Manufactured date 15.11.2017
Expiry Date 14.11.2019
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. -1.703
- Temp.:
- 30 °C
- pH:
- ca. 6.2
- Details on results:
- The obtained retention times, capacity factors and corresponding log Pow values of reference substances are presented as Table 1, Table 2 and Table 3. The calibration graphs of each test are presented as Figures 1 to Figure 3. Correlation coefficients (r) of calibration graphs of Determination 1, Determination 2 and Determination 3 were 0.9867, 0.9866 and 0.9450, respectively. Under each determination, test item solutions were injected to HPLC in duplicate and the partition coefficient of test item were -1.85, -1.83 and -1.43 for Determination 1, Determination 2 and Determination 3, respectively (Table 4).
The obtained correlation coefficients of each test were in acceptable range, i.e., above 0.9. The variation among the values of partition coefficient obtained from Determination 1 and Determination 2 was well within the range of ± 0.1 log units, showing that repeatability of the method used was acceptable and the variation among Determination 1, Determination 2 and Determination 3 was
well within the range of ± 0.5 log units, showing that reproducibility of the method used was acceptable.
The partition coefficient of the test item, 6-methyl-2-thiouracil Technical was -1.80 (Table 4) and representative chromatograms are presented as Figure 4 to Figure 15. - Conclusions:
- The mean partition coefficient (Pow) of the test substance was found to be POW -1.703 ± 0.24 at 30 ºC.
- Executive summary:
The mean partition coefficient (Pow) of the test substance was found to be POW -1.703 ± 0.24 at 30 ºC.
Reference
TABLE 1. Results of Determination 1
Reference substance / Chemical |
Repli- |
Retention time (min.) |
Mean Retention time (min.) |
Capacity factor (k) |
log k |
logPow(1) |
Thiourea (inert substance) |
R1 |
2.413 |
2.407 |
- |
- |
- |
R2 |
2.400 |
|||||
Acetanilide
|
R1 |
3.027 |
3.027 |
0.26 |
-0.59 |
1.0 |
R2 |
3.027 |
|||||
Aniline
|
R1 |
3.293 |
3.287 |
0.37 |
-0.43 |
0.9 |
R2 |
3.280 |
|||||
Diphenyl amine
|
R1 |
5.680 |
5.687 |
1.36 |
0.13 |
3.4 |
R2 |
5.693 |
|||||
Phenyl benzoate
|
R1 |
6.120 |
6.134 |
1.55 |
0.19 |
3.6 |
R2 |
6.147 |
|||||
Diphenyl ether
|
R1 |
7.667 |
7.680 |
2.19 |
0.34 |
4.2 |
R2 |
7.693 |
|||||
Biphenyl
|
R1 |
7.973 |
7.987 |
2.32 |
0.37 |
4.00 |
R2 |
8.000 |
|||||
6-Methyl-2-Uracil (Test item) |
R1 |
2.520 |
2.527 |
0.05 |
-1.3 |
-1.85 |
R2 |
2.533 |
(1) OECD Guideline No.:117
(2) Calculated
TABLE 2. Results of Determination 2
Reference substance / Chemical |
Replication |
Retention time (min.) |
Mean Retention time (min.) |
Capacity factor (k) |
log k |
logPow(1) |
Thiourea (inert substance) |
R1 |
2.400 |
2.400 |
- |
- |
- |
R2 |
2.400 |
|||||
Acetanilide
|
R1 |
3.027 |
3.027 |
0.26 |
-0.59 |
1.0 |
R2 |
3.027 |
|||||
Aniline
|
R1 |
3.307 |
3.307 |
0.38 |
-0.42 |
0.9 |
R2 |
3.307 |
|||||
Diphenyl amine
|
R1 |
5.800 |
5.800 |
1.42 |
0.15 |
3.4 |
R2 |
5.800 |
|||||
Phenyl benzoate
|
R1 |
6.293 |
6.287 |
1.62 |
0.21 |
3.6 |
R2 |
6.280 |
|||||
Diphenyl ether
|
R1 |
7.867 |
7.867 |
2.28 |
0.36 |
4.2 |
R2 |
7.867 |
|||||
Biphenyl
|
R1 |
8.160 |
8.174 |
2.41 |
0.38 |
4.00 |
R2 |
8.187 |
|||||
6-Methyl-2-Uracil (Test item)
|
R1 |
2.520 |
2.520 |
0.05 |
-1.30 |
-1.83 |
R2 |
2.520 |
(3) OECD Guideline No.:117
(4) Calculated
TABLE 3. Results of Determination 3
Reference substance / Chemical |
Replication |
Retention time (min.) |
Mean Retention time (min.) |
Capacity factor (k) |
log k |
logPow(1) |
Thiourea (inert substance) |
R1 |
2.400 |
2.400 |
- |
- |
- |
R2 |
2.400 |
|||||
Acetanilide
|
R1 |
3.040 |
3.040 |
0.27 |
-0.57 |
1.0 |
R2 |
3.040 |
|||||
Phenacetin
|
R1 |
3.147 |
3.147 |
0.31 |
-0.51 |
1.6 |
R2 |
3.147 |
|||||
Aniline
|
R1 |
3.307 |
3.307 |
0.38 |
-0.42 |
0.9 |
R2 |
3.307 |
|||||
Methyl benzoate
|
R1 |
4.507 |
4.507 |
0.88 |
-0.06 |
2.1 |
R2 |
4.507 |
|||||
Diphenyl amine
|
R1 |
5.853 |
5.867 |
1.44 |
0.16 |
3.4 |
R2 |
5.880 |
|||||
Phenyl benzoate
|
R1 |
6.320 |
6.327 |
1.64 |
0.21 |
3.6 |
R2 |
6.333 |
|||||
6-Methyl-2-Uracil (Test item)
|
R1 |
2.520 |
2.520 |
0.05 |
-1.30 |
-1.43 |
R2 |
2.520 |
(1) OECD Guideline No.:117
(2) https://pubchem.ncbi.nlm.nih.gov/compound/phenacetin
(3) https://pubchem.ncbi.nlm.nih.gov/compound/benzo_a_pyrene
(4) Calculated
TABLE 1. Partition Co-efficient (n-octanol/water) of 6-methyl-2- thiouracil Technical
Determination |
log Pow |
Repeatability* (log units) |
Reproducibility@ (log units) |
1 |
-1.85 |
-0.02 |
-0.42 |
2 |
-1.83 |
||
3 |
-1.43 |
||
Overall Mean ± s.d |
-1.703 ± 0.24 |
|
Note:
* Repeatability is the variation between Determination 1 and 2
Repeatability = Log Powof determination I - Log Powof determination II
@ Reproducibility is the variation between Determination 1 and 3 and Determination 2 and 3
Reproducibility = Log Powof determination I - Log Powof determination III
Please find the below mentioned curve in attched report.
FIGURE 1. Calibration Curve - Determination 1
FIGURE 2. Calibration Curve - Determination 2
FIGURE 3. Calibration Curve - Determination 3
FIGURE 4. RepresentativeChromatogramof Dead –Time Analysis usingThiourea
FIGURE 5. Representative Chromatogram of Reference SubstanceAcetanilide
FIGURE 6. Representative Chromatogram of Reference SubstanceAniline
FIGURE 7. Representative Chromatogram of Reference Substance Diphenyl amine
FIGURE 8. Representative Chromatogram ofReference SubstancePhenyl benzoate
FIGURE 9. Representative Chromatogram of Reference SubstanceBiphenyl
FIGURE 10. Representative Chromatogram ofTest Item
Description of key information
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -1.703
- at the temperature of:
- 30 °C
Additional information
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