Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
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: -
- 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
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- July 2020
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 13.4.2004
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Appearance: white powder
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 6.001
- Temp.:
- 25 °C
- pH:
- 4
- Type:
- log Pow
- Partition coefficient:
- 5.691
- Temp.:
- 25 °C
- pH:
- 7
- Type:
- log Pow
- Partition coefficient:
- 5.806
- Temp.:
- 25 °C
- pH:
- 9
- Details on results:
- Variations in the retention times of reference items and test item are very small. Therefore, a stable configuration of the HPLC-column can be assumed.
The correlation log k/log Pow is good: the coefficient of determination r² was calculated with 0.9893 (pH 4), 0.9892 (pH 7) and 0.9893 (pH 9). These values were considered as sufficiently high to use the calibration function for the determination of the log Pow of the test item AM(pfa)4.
The chromatogram of the test item AM(pfa)4 gave one peak with a retention time of 2.009 (mean, pH 4), 1.615 (mean, pH 7) and 1.757 min (mean, pH 9).
Using the correlation log k / log Pow, the log Pow of the test item AM(pfa)4 was calculated as 6.001 ±0.006 (for pH 4), 5.691 ±0.001 (for pH 7) and 5.806 ±0.001 (for pH 9) (mean ±standard deviation).
Therefore, the log Pow of the test item AM(pfa)4 was stated as:
6.0 (for pH 4)
5.7 (for pH 7)
5.8 (for pH 9)
No observations were made which might cause doubts concerning the validity of the study outcome. - Conclusions:
- The log Pow of the test item AM(pfa)4 was found being 6.0 (for pH 4), 5.7 (for pH 7) and 5.8 (for pH 9). Considering the low variation due to pH the mean average value of log Pow 5.8 is used for hazard and risk assessment.
- Executive summary:
The study was performed using a HPLC with a C18 column. Seven reference items with different retention times and thiourea for the determination of the dead time were used to produce a calibration curve, since retention time on hydrophobic columns and Pow are correlated. The reference items were chosen based on the results of the (non-GLP) pre-test.
One vial was filled with the reference item mix and one vial with the test item solution. The vials were analysed using the HPLC with the program described. First one injection from the solvent blank methanol/buffer 75/25 (% v/v) was made. Then three injections were measured from the reference item mix in the corresponding eluent, three injections from the test item in the corresponding eluent and again three injections from the reference item mix.
For each reference item in the corresponding eluent, the capacity factor k was calculated from the retention time of thiourea and the retention time of the respective reference item.
A calibration function (log k versus log Pow, linear fit) was determined using the literature values for Pow of the reference items and the retention times in the six determinations.
The chromatogram of the test item AM(pfa)4 gave one peak with a retention time of 2.009 min (mean, for pH 4), 1.615 min (mean, for pH 7) and 1.757 min (mean, for pH 9).
With the respective calibration function log k versus log Pow, the corresponding log Pow could be calculated with 6.001 ±0.006 (for pH 4), 5.691 ±0.001 (for pH 7) 5.806 ±0.001 (for pH 9). Therefore, the log Pow of the test item AM(pfa)4 is stated as: 6.0 (for pH 4), 5.7 (for pH 7), 5.8 (for pH 9).
Considering the low variation depending on pH, the mean average of log Pow of 5.8 will be carried forward for hazard and risk assessment.
Reference
Reference Items, buffer pH4
The retention times which were recorded for the reference items are presented in the following table.
Table 3: Retention Times (RT) Reference Items, buffer pH 4
Compound | RT 1 | RT 2 | RT 3 | RT 4 | RT 5 | RT 6 |
| min. | min. | min. | min. | min. | min. |
Thiourea | 0.234 | 0.234 | 0.233 | 0.234 | 0.234 | 0.234 |
Acetophenone | 0.303 | 0.303 | 0.303 | 0.304 | 0.303 | 0.303 |
Naphthalene | 0.534 | 0.535 | 0.534 | 0.537 | 0.536 | 0.536 |
Diphenyl ether | 0.652 | 0.652 | 0.652 | 0.654 | 0.654 | 0.653 |
Phenanthrene | 0.908 | 0.910 | 0.909 | 0.913 | 0.913 | 0.912 |
Fluoranthene | 1.221 | 1.222 | 1.222 | 1.229 | 1.229 | 1.227 |
Triphenylamine | 1.799 | 1.801 | 1.802 | 1.813 | 1.813 | 1.811 |
4,4’-DDT | 2.372 | 2.375 | 2.377 | 2.398 | 2.394 | 2.392 |
For each reference item, the calculated capacity factors are presented in the following table.
Table 4: Capacity factors Reference Items, buffer pH 4
Compound | Retention Time Mean | Retention Time Standard Deviation | Retention Time Relative Standard Deviation | k |
| min. | min. | % |
|
Thiourea | 0.234 | 0.000 | 0.175 | 0 |
Acetophenone | 0.303 | 0.000 | 0.135 | 0.2965 |
Naphthalene | 0.535 | 0.001 | 0.226 | 1.2894 |
Diphenyl ether | 0.653 | 0.001 | 0.151 | 1.7919 |
Phenanthrene | 0.911 | 0.002 | 0.235 | 2.8952 |
Fluoranthene | 1.225 | 0.004 | 0.305 | 4.2388 |
Triphenylamine | 1.807 | 0.007 | 0.360 | 6.7256 |
4,4’-DDT | 2.385 | 0.011 | 0.471 | 9.1981 |
log Pow / log k: The values for log k and log Pow of the reference items are presented in the following table:
Table 5: log k and log Pow of Reference Items, buffer pH 4
Compound | log k | log Pow |
Acetophenone | -0.5280 | 1.70 |
Naphthalene | 0.1104 | 3.60 |
Diphenyl ether | 0.2533 | 4.20 |
Phenanthrene | 0.4617 | 4.50 |
Fluoranthene | 0.6272 | 5.10 |
Triphenylamine | 0.8277 | 5.70 |
4,4’-DDT | 0.9637 | 6.50 |
Calibration at pH 4 and Correlation Results: Dead time is 0.234 ±0.000 minutes, with RSD (relative standard deviation) 0.175 %. The RSD of the retention times of the reference items lay all below 0.5 %.
Equation of the regression: log k = 0.3218 * log Pow – 1.051, with a coefficient of determination r² = 0.9893.
Test Item AM(pfa)4, buffer pH 4
The retention times of the test item are presented in the following table:
Table 6: Retention Times (RT) Test Item, buffer pH 4
Measurement | RT |
| min. |
Measurement 1 | 2.018 |
Measurement 2 | 2.005 |
Measurement 3 | 2.005 |
Mean | 2.009 |
Standard deviation | 0.008 |
Calculated Values: The calculated values are presented in the following table:
Table 7: Capacity Factor, log Capacity Factor, log Pow Test Item, buffer pH 4
Measurement | k | log k | log POW |
Measurement 1 | 7.6301 | 0.8825 | 6.008 |
Measurement 2 | 7.5745 | 0.8794 | 5.998 |
Measurement 3 | 7.5745 | 0.8794 | 5.998 |
Mean |
|
| 6.001 |
Relative Standard deviation |
|
| 0.006 |
log Pow was calculated from the capacity factor as follows: log Pow = (log k + 1.051) / 0.3218
Results and Validity, buffer pH 4: The chromatogram of the test item AM(pfa)4 gave one peak with a retention time of 2.009 min (mean). Using the correlation log k / log Pow, the log Pow of the test item AM(pfa)4 in buffer pH 4 was calculated as 6.001 ± 0.006 (mean ± standard deviation).
Validity: The validity criteria and results are presented in the following table:
Table 8: Validity Criteria and Results, buffer pH 4
Peak | Parameter | Criterion | Found | Assessment |
1 | Range (Max – Min. log Pow) | < 0.1 | 0.010 | valid |
Value within Range of Ref. Items | 0.303 - 2.385 | 2.009 | valid |
Reference Items, buffer pH 7
The retention times which were recorded for the reference items are presented in the following table.
Table 9: Retention Times (RT) Reference Items, buffer pH 7
Compound | RT 1 | RT 2 | RT 3 | RT 4 | RT 5 | RT 6 |
| min. | min. | min. | min. | min. | min. |
Thiourea | 0.234 | 0.234 | 0.235 | 0.235 | 0.234 | 0.234 |
Acetophenone | 0.303 | 0.304 | 0.304 | 0.304 | 0.303 | 0.303 |
Naphthalene | 0.532 | 0.533 | 0.532 | 0.532 | 0.530 | 0.531 |
Diphenyl ether | 0.648 | 0.649 | 0.647 | 0.647 | 0.645 | 0.647 |
Phenanthrene | 0.902 | 0.902 | 0.900 | 0.899 | 0.896 | 0.900 |
Fluoranthene | 1.207 | 1.209 | 1.205 | 1.204 | 1.200 | 1.204 |
Triphenylamine | 1.786 | 1.788 | 1.779 | 1.778 | 1.772 | 1.778 |
4,4’-DDT | 2.342 | 2.342 | 2.330 | 2.330 | 2.321 | 2.329 |
For each reference item, the calculated capacity factors are presented in the following table.
Table 10: Capacity factors Reference Items, buffer pH 7
Compound | Retention Time Mean | Retention Time Standard Deviation | Retention Time Relative Standard Deviation | k |
| min. | min. | % |
|
Thiourea | 0.234 | 0.001 | 0.220 | 0 |
Acetophenone | 0.304 | 0.001 | 0.180 | 0.2952 |
Naphthalene | 0.532 | 0.001 | 0.194 | 1.2688 |
Diphenyl ether | 0.647 | 0.001 | 0.205 | 1.7617 |
Phenanthrene | 0.900 | 0.002 | 0.248 | 2.8400 |
Fluoranthene | 1.205 | 0.003 | 0.254 | 4.1415 |
Triphenylamine | 1.780 | 0.006 | 0.330 | 6.5967 |
4,4’-DDT | 2.332 | 0.008 | 0.352 | 8.9531 |
log Pow / log k: The values for log k and log Pow of the reference items are presented in the following table:
Table 11: log k and log Pow of Reference Items, buffer pH 7
Compound | log k | log Pow |
Acetophenone | -0.5299 | 1.70 |
Naphthalene | 0.1034 | 3.60 |
Diphenyl ether | 0.2459 | 4.20 |
Phenanthrene | 0.4533 | 4.50 |
Fluoranthene | 0.6172 | 5.10 |
Triphenylamine | 0.8193 | 5.70 |
4,4’-DDT | 0.9520 | 6.50 |
Correlation Results: Dead time is 0.234 ±0.001 minutes, with RSD (relative standard deviation) 0.22 %. The RSD of the retention times of the reference items lay all below 0.4 %.
Equation of the regression: log k = 0.32 * log Pow – 1.0505, with a coefficient of determination r² = 0.9892.
Test Item AM(pfa)4, buffer pH 7: The retention times of the test item are presented in the following table:
Table 12: Retention Times (RT) Test Item, buffer 7
Measurement | RT |
| min. |
Measurement 1 | 1.616 |
Measurement 2 | 1.616 |
Measurement 3 | 1.614 |
Mean | 1.615 |
Standard deviation | 0.001 |
Calculated Values: The calculated values are presented in the following table:
Table 13: Capacity Factor, log Capacity Factor, log Pow Test Item, buffer 7
Measurement | k | log k | log Pow |
Measurement 1 | 5.8962 | 0.7706 | 5.692 |
Measurement 2 | 5.8962 | 0.7706 | 5.692 |
Measurement 3 | 5.8876 | 0.7699 | 5.690 |
Mean |
|
| 5.691 |
Relative Standard deviation |
|
| 0.001 |
log Pow was calculated from the capacity factor as follows: log Pow = (log k + 1.0505) / 0.32
Results and Validity, buffer pH 7
Result: The chromatogram of the test item AM(pfa)4 gave one peak with a retention time of 1.615 min (mean). Using the correlation log k / log Pow, the log Pow of the test item AM(pfa)4 in buffer pH 7 was calculated as 5.691 ±0.001 (mean ±standard deviation).
Validity: The validity criteria and results are presented in the following table:
Table 14: Validity Criteria and Results, buffer pH 7
Peak | Parameter | Criterion | Found | Assessment |
1 | Range (Max – Min. log POW) | < 0.1 | 0.002 | valid |
Value within Range of Ref. Items | 0.304 - 2.332 | 1.615 | valid |
Reference Items, buffer pH 9
The retention times which were recorded for the reference items are presented in the following table.
Table 15: Retention Times (RT) Reference Items, buffer pH 9
Compound | RT 1 | RT 2 | RT 3 | RT 4 | RT 5 | RT 6 |
| min. | min. | min. | min. | min. | min. |
Thiourea | 0.233 | 0.235 | 0.235 | 0.233 | 0.233 | 0.235 |
Acetophenone | 0.303 | 0.304 | 0.304 | 0.303 | 0.303 | 0.304 |
Naphthalene | 0.532 | 0.534 | 0.534 | 0.533 | 0.534 | 0.536 |
Diphenyl ether | 0.647 | 0.651 | 0.651 | 0.650 | 0.652 | 0.653 |
Phenanthrene | 0.903 | 0.906 | 0.907 | 0.907 | 0.908 | 0.911 |
Fluoranthene | 1.213 | 1.216 | 1.218 | 1.217 | 1.219 | 1.223 |
Triphenylamine | 1.789 | 1.790 | 1.794 | 1.795 | 1.798 | 1.803 |
4,4’-DDT | 2.355 | 2.356 | 2.363 | 2.364 | 2.368 | 2.377 |
For each reference item, the calculated capacity factors are presented in the following table.
Table 16: Capacity factors Reference Items, buffer pH 9
Compound | Retention Time Mean | Retention Time Standard Deviation | Retention Time Relative Standard Deviation | k |
| min. | min. | % |
|
Thiourea | 0.234 | 0.001 | 0.468 | 0 |
Acetophenone | 0.304 | 0.001 | 0.180 | 0.2970 |
Naphthalene | 0.534 | 0.001 | 0.249 | 1.2813 |
Diphenyl ether | 0.651 | 0.002 | 0.317 | 1.7806 |
Phenanthrene | 0.907 | 0.003 | 0.288 | 2.8761 |
Fluoranthene | 1.218 | 0.003 | 0.273 | 4.2037 |
Triphenylamine | 1.795 | 0.005 | 0.289 | 6.6702 |
4,4’-DDT | 2.364 | 0.008 | 0.344 | 9.1019 |
log Pow / log k: The values for log k and log Pow of the reference items are presented in the following table:
Table 17: log k and log Pow of Reference Items, buffer pH 9
Compound | log k | log Pow |
Acetophenone | -0.5272 | 1.70 |
Naphthalene | 0.1077 | 3.60 |
Diphenyl ether | 0.2506 | 4.20 |
Phenanthrene | 0.4588 | 4.50 |
Fluoranthene | 0.6236 | 5.10 |
Triphenylamine | 0.8241 | 5.70 |
4,4’-DDT | 0.9591 | 6.50 |
Correlation Results: Dead time is 0.234 ±0.001 minutes, with RSD (relative standard deviation) 0.468 %. The RSD of the retention times of the reference items lay all below 0.3 %.
Equation of the regression: log k = 0.3208 * log Pow – 1.0492, with a coefficient of determination r² = 0.9893.
Test Item AM(pfa)4, buffer pH 9
The retention times of the test item are presented in the following table:
Table 18: Retention Times (RT) Test Item, buffer 9
Measurement | RT |
| min. |
Measurement 1 | 1.756 |
Measurement 2 | 1.756 |
Measurement 3 | 1.758 |
Mean | 1.757 |
Standard deviation | 0.001 |
The calculated values are presented in the following table:
Table 19: Capacity Factor, log Capacity Factor, log Pow Test Item, buffer 9
Measurement | k | log k | log POW |
Measurement 1 | 6.5043 | 0.8132 | 5.805 |
Measurement 2 | 6.5043 | 0.8132 | 5.805 |
Measurement 3 | 6.5128 | 0.8138 | 5.807 |
Mean |
|
| 5.806 |
Relative Standard deviation |
|
| 0.001 |
log Pow was calculated from the capacity factor as follows: log Pow = (log k + 1.0492) / 0.3208
Results and Validity, buffer pH 9
Result: The chromatogram of the test item AM(pfa)4 gave one peak with a retention time of 1.757 min (mean). Using the correlation log k / log Pow, the log Pow of the test item AM(pfa)4 in buffer pH 9 was calculated as 5.806 ±0.001 (mean ± standard deviation).
Validity: The validity criteria and results are presented in the following table:
Table 20: Validity Criteria and Results, buffer pH 9
Peak | Parameter | Criterion | Found | Assessment |
1 | Range (Max – Min. log POW) | < 0.1 | 0.002 | valid |
Value within Range of Ref. Items | 0.304 - 2.364 | 1.757 | valid |
Description of key information
The log Pow of the test item AM(pfa)4 was found being 6.0 (for pH 4), 5.7 (for pH 7) and 5.8 (for pH 9). Considering the low variation due to pH the mean average value of log Pow 5.8 is used for hazard and risk assessment.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.8
- at the temperature of:
- 25 °C
Additional information
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.