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EC number: 220-378-2 | CAS number: 2744-49-2
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- February 14th, 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- test procedure in accordance with generally accepted scientific standards and described in sufficient detail
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- Adopted 13 April 2004
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 2.56
- Temp.:
- 30 °C
- pH:
- 7.23 - 7.29
- Details on results:
- Sample capacity factor k for Thiourea and test item was found to be 0.000 and 1.410 for replication 1 and similarly the capacity factor k for Thiourea and test item for replication 2 was found to be 0.000 and 1.402 respectively.
The obtained results of log Pow test item was found to be 2.56 and 2.55 for replication 1 and 2 respectively, which is acceptable and within a range of ± 0.1 logs units. The mean log Pow was found to be 2.56 with corresponding to an octanol/water partition coefficient of log Pow ± 0.5 log units.
REPEATABILITY AND RIPRODUCIBILITY
Repeatability and reproducibility meets the acceptance criterion for standards such as Thiourea, Acetanilide, Nitrobenzene, Bromobenzene, Benzyl benzoate, Phenanthrene and Fluoranthene as the % RSD obtained was 0.08 % for Thiourea, 0.03 % for Acetanilide, 0.04 % for Nitrobenzene, 0.05 % for Bromobenzene, 0.04 % for Benzyl benzoate, 0.06 % for Phenanthrene and 0.07 % for Fluoranthene which is less than 1.0 %.
The correlation coefficient R for the relationship between log k and log Pow meets the acceptance criterion as obtained was 0.9774 which is ≥ 0.9.
DETERMINATION OF DEAD TIME
The dead time t0 was measured by using unretained organic substances such as thiourea and capacity factor was found to be 0.000. - Conclusions:
- log Pow: 2.56 ± 0.5 at 30 °C and pH ca 7
- Executive summary:
The Partition Coefficient of test item was determined in accordance with method and procedures outlined into the OECD guideline 117 and Test Guidelines, OPPTS 830.7570. The partition coefficient was determination of by HPLC-UV method and the retention times of the corresponding standards were confirmed by the individual injection in HPLC-UV method. Standards were Thiourea, Acetanilide, Nitrobenzene, Bromobenzene, Benzyl benzoate, Phenanthrene and Fluoranthene. The Sample was analyzed for two replications with duplicate injections for each replications. The corresponding mean retention times of Thiourea and test item for replication 1 for duplicate injections was found to be 2.363 and 5.694; the corresponding mean retention times of Thiourea and test item for replication 2 for duplicate injections was found to be 2.370 and 5.692.
Sample capacity factor k for Thiourea and test item was found to be 0.000 and 1.410 for replication 1 and similarly the capacity factor k for Thiourea and test item for replication 2 was found to be 0.000 and 1.402 respectively.
The obtained results of log Pow test item was found to be 2.56 and 2.55 for replication 1 and 2 respectively, which is acceptable and within a range of
±0.1 logs units. The mean log Pow was found to be 2.56 ± 0.5 log units.
Conclusion
log Pow: 2.56 ± 0.5 at 30 °C and pH ca 7
Reference
DETERMINATION OF PARTITION COEFFICIENT OF TEST ITEM
| Peak Name | Retention Time | Mean (t0) Thiourea | Mean (tR)test item | k | log k | log Pow | Average log Pow |
| Thiourea | 2.363 | 2.363 | 5.694 | 1.41 | 0.1492 | 2.56 | 2.56 |
| Test item | 5.697 | ||||||
| Thiourea | 2.363 | ||||||
| Test item | 5.690 | ||||||
| Thiourea | 2.370 | 2.37 | 5.692 | 1.402 | 0.1467 | 2.55 | |
| Test item | 5.690 | ||||||
| Thiourea | 2.370 | ||||||
| Test item | 5.693 |
DETERMINATION OF STANDARDS CAPACITY FACTOR (K)
| Reference Standard Name | k | log k | Literature log Pow |
| Thiourea | 0 | - | NA |
| Acetanilide | 0.362 | -0.4413 | 1 |
| Nitrobenzene | 1.165 | 0.0663 | 1.9 |
| Bromobenzene | 2.666 | 0.4259 | 3 |
| Benzylbenzoate | 3.368 | 0.5274 | 4 |
| Phenanthrene | 5.591 | 0.7475 | 4.5 |
| Fluoranthene | 7.564 | 0.8788 | 5.1 |
Correlation Coefficient |
0.9774 | ||
b (Slope) |
3.1811 | ||
a (Intercept) |
2.0812 | ||
REPEATABILITY AND RIPRODUCIBILITY
| Reference Standard Name | Rep1. (tR) | Rep2. (tR) | Rep3. (tR) | Rep4. (tR) | Rep5. (tR) | Average(tR) | ±SD | % RSD |
| Thiourea | 2.363 | 2.363 | 2.367 | 2.367 | 2.363 | 2.365 | 0.002 | 0.08 |
| Acetanilide | 3.223 | 3.220 | 3.223 | 3.223 | 3.223 | 3.222 | 0.001 | 0.03 |
| Nitrobenzene | 5.120 | 5.117 | 5.120 | 5.123 | 5.120 | 5.120 | 0.002 | 0.04 |
| Bromobenzene | 8.673 | 8.667 | 8.6670 | 8.677 | 8.670 | 8.671 | 0.004 | 0.05 |
| Benzylbenzoate | 10.333 | 10.327 | 10.327 | 10.337 | 10.330 | 10.331 | 0.004 | 0.04 |
| Phenanthrene | 15.597 | 15.580 | 15.583 | 15.600 | 15.580 | 15.588 | 0.010 | 0.06 |
| Fluoranthene | 20.270 | 20.240 | 20.253 | 20.270 | 20.240 | 20.255 | 0.015 | 0.07 |
tR: Retention time
Description of key information
log Pow: 2.56 ± 0.5 at 30 °C and pH ca 7
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.56
- at the temperature of:
- 30 °C
Additional information
OECD 117 - HPLC method
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