Registration Dossier
Registration Dossier
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: - | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 13 June 2017 - 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:
- C21H30N6O6
- IUPAC Name:
- 1,3,5-tris(5‐isocyanatopentyl)‐1,3,5‐triazinane‐2,4,6‐ trione
- Reference substance name:
- 1-{5-[3,5-Bis(5-isocyanatopentyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentyl}-3,5-bis(5-isocyanatopentyl)-1,3,5-triazinane-2,4,6-trione
- Molecular formula:
- C35H50N10O10
- IUPAC Name:
- 1-{5-[3,5-Bis(5-isocyanatopentyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentyl}-3,5-bis(5-isocyanatopentyl)-1,3,5-triazinane-2,4,6-trione
- Test material form:
- liquid: viscous
- Details on test material:
- Appearance: colourless or light yellow viscous liquid
Storage conditions: the test sample was sealed and stored in a dark storage place at room temperature.
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 that is present for ca. 74.4% in the substance. Non-buffered mobile phase.
- Key result
- Type:
- log Pow
- Partition coefficient:
- 6.5
- Temp.:
- 25 °C
- Remarks on result:
- other: Result for the main constituent that is present for ca. 10.8% in the substance. Non-buffered mobile phase.
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 5 - <= 8.5
- Temp.:
- 25 °C
- Remarks on result:
- other: Range for 3 impurities (each < 10%). Non-buffered mobile phase.
- Details on results:
- - Retention times of reference items used for calibration: see table below
- Details of fitted regression line: log Pow = 4.308 x log k' + 1.728 (r = 0.991)
- The value of log Pow obtained from duplicate measurements was within ± 0.1 log units.
- Chromatogram and graph of regression line: see attachment
- Average retention data for the test item: see table below
Any other information on results incl. tables
Table: Results Partition coefficient n-octanol-water (HPLC method)
| Name | RT | log k' | Log Pow | Mean log Pow | |
| Reference item | Thiourea | 0.44 /0.44 | - | - | |
| Isopropyl benzene | 1.74 / 1.74 | 0.470 / 0.470 | 3.7 / 3.7 | 3.7 | |
| 1 ,2,4-Trichlorobenzene | 2.05 / 2.06 | 0.563 / 0.566 | 4.2 / 4.2 | 4.2 | |
| n-Butylbenzene | 2.66 / 2.67 | 0.703 / 0.705 | 4.6 / 4.6 | 4.6 | |
| Fluoranthene | 2.78 / 2.79 | 0.726 / 0.728 | 5.1 / 5.1 | 5.1 | |
| Triphenylamine | 4.28 / 4.28 | 0.941 / 0.941 | 5.7 / 5.7 | 5.7 | |
| DDT | 6.03 / 6.03 | 1.104 / 1.104 | 6.5 / 6.5 | 6.5 | |
Test item |
Component 1 (ca. 74.4%) | 2.27 / 2.26 | 0.619 / 0.617 | 4.4 / 4.4 | 4.4 |
| Component 2 (ca. 10.8%) | 6.18 / 6.19 | 1.115 / 1.116 | 6.5 / 6.5 | 6.5 |
|
| Component 3 (ca.8.0%) | 2.99 / 2.99 | 0.763 / 0.763 | 5.0 / 5.0 | 5.0 | |
| Component 4 (ca. 3.0%) | 17.14 / 17.22 | 1.579 / 1.581 | 8.5/ 8.5 | 8.5 | |
| Component 5 (ca. 1.7% | 8.74 / 8.75 | 1.276 / 1.276 | 7.2 / 7.2 | 7.2 |
Remark: Log Pow values for Components 2, 4 and 5 were calculated by extrapolation.
Remark: Three 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. 74.4% and ca. 10.8%) were determined to be 4.4 and 6.5, respectively. A log Pow range of 5.0 - 8.5 was determined for three impurities (each < 10%).
- Executive summary:
The partition coefficient (n-octanol/water) of the substance was determined using the HPLC method. The study was performed in accordance with OECD 117 and in compliance with GLP.
An UPLC-UV system was used with 65/35 (v/v) acetonitrile/water as mobile phase. The reference substances were detected by UV (210 nm) and the substance was detected by MS.
Thiourea was used as unretained substance. For the construction of the regression line, six references substances (log Pow range at 20°C: 3.7 - 6.5 (OECD TG 117)) were used.
The log Pow values for the main substance constituents (ca. 74.4% and ca. 10.8%) were determined to be 4.4 and 6.5, respectively. A log Pow range of 5.0 - 8.5 was determined for three impurities (each < 10%).
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
