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EC number: - | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- from 13 June 2017 to 14 June 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 2004
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 1,3,5-tris(5-isocyanatopentyl)-1,3,5-triazinane-2,4,6-trione
- Cas Number:
- 119934-71-3
- Molecular formula:
- C21 H30 N6 O6
- IUPAC Name:
- 1,3,5-tris(5-isocyanatopentyl)-1,3,5-triazinane-2,4,6-trione
- Reference substance name:
- 2-methylpropyl N-(5-isocyanatopentyl)-N-(5-isocyanatopentylcarbamoyl)carbamate
- Molecular formula:
- C18 H30 N4 O5
- IUPAC Name:
- 2-methylpropyl N-(5-isocyanatopentyl)-N-(5-isocyanatopentylcarbamoyl)carbamate
- Test material form:
- liquid: viscous
- Details on test material:
- Appearance: colourless or light yellow viscous liquid
Storage conditions: at room temperature, container tightly closed, flushed with nitrogen.
Constituent 1
Constituent 2
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.4
- Temp.:
- 25 °C
- Remarks on result:
- other: Result for the main constituent (ca 44%). Non-buffered mobile phase.
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5
- Temp.:
- 25 °C
- Remarks on result:
- other: Result for the main constituent (ca 37%). Non-buffered mobile phase.
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 6.6 - <= 8.5
- Temp.:
- 25 °C
- Remarks on result:
- other: Range for 4 components (each < 10%). Non-buffered mobile phase.
- Details on results:
- - Retention times of reference substances used for calibration: see table below
- Details of fitted regression line: log Pow= 4.310 x log k' + 1.734 (r=0.991)
- The value of log Pow obtained from duplicate measurements was within ± 0.1 log units.
- Graph of regression line and chromatograms: see attachment
- Average retention data for test item: see table below
Any other information on results incl. tables
Table: Results of the HPLC method-partition coefficient
| Name | RT | log k' | Log Pow | Mean log Pow | |
| Reference items | Thiourea | 0.44 /0.44 | - | - | |
| Isopropyl benzene | 1.73 / 1.74 | 0.470 / 0.467 | 3.7 | ||
| 1 ,2,4-Trichlorobenzene | 2.05 / 2.05 | 0.563 / 0.563 | 4.2 | ||
| n-Butylbenzene | 2.65 / 2.66 | 0.703 / 0.701 | 4.6 | ||
| Fluoranthene | 2.77 2.78 | 0.726 / 0.724 | 5.1 | ||
| Triphenylamine | 4.26 / 4.27 | 0.940 / 0.939 | 5.7 | ||
| DDT | 5.99 / 6.02 | 1.103 / 1.101 | 6.5 | ||
| Test item | Component 1 (ca 44%) | 2.24 / 2.28 | 0.621 / 0.612 | 4.4 / 4.4 | 4.4 |
| Component 2 (ca 37%) | 2.99 / 2.99 | 0.763 / 0.763 | 5.0 / 5.0 | 5.0 | |
| Component 3 (ca 7%) | 6.19 / 6.21 | 1.118 / 1.116 | 6.6 / 6.5 | 6.6 | |
| Component 4 (ca 6%) | 8.69 / 8.75 | 1.273 / 1.276 | 7.2 / 7.2 | 7.2 | |
| Component 5 (ca 3% | 17.13 / 17.19 | 1.581 / 1.579 | 8.5 / 8.5 | 8.5 | |
| Component 7 (ca 1%) | 12.03 / 12.09 | 1.423 / 1.421 | 7.9 / 7.9 | 7.9 |
Remark: Log Pow values for Components 3 to 7 were calculated by extrapolation.
Remark: Four other substance components could not be detected due to their low concentrations.
Applicant's summary and conclusion
- Conclusions:
- The log Pow values for the main substance constituents (ca. 44% and ca. 37%) were determined to be 4.4 and 5.0, resp. A log Pow range of 6.6 - 8.5 was determined for four impurities (each < 10%).
- Executive summary:
The partition coefficient octanol-water of the substance was determined using the HPLC method according to OECD TG 117 in a GLP study. The mobile phase was 65/35 (v/v) acetonitrile. The reference substances were detected by UV (210 nm) and the substance was detected by MS. Thiourea was used as unretained substance. Duplicate injections.The log Pow values for the main substance constituents (ca. 44% and ca. 37%) were determined to be 4.4 and 5.0, resp. A log Pow range of 6.6 - 8.5 was determined for four impurities (each < 10%).
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