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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 255-350-9 | CAS number: 41395-83-9
- 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 21 Jun - 19 Oct 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Reason / purpose for cross-reference:
- other: Supporting QSAR evaluation
- Reason / purpose for cross-reference:
- other: Supporting QSAR evaluation
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- GLP compliance:
- no
- Type of method:
- other: Slow-stirring method
- Water solubility:
- < 0.5 mg/L
- Temp.:
- 20 °C
- pH:
- 6
- Conclusions:
- The water solubility of the test substance is estimated to be < 0.5 mg/L at 20 °C and pH ca. 6.
- Executive summary:
Three methods were used to determine the water solubility of the test item: column elution, flask and slow stirring. None of them demonstrated sufficient performance to pass the validity criteria.
Considering the results obtained with the slow-stirring method, measurement performed on samples from two flasks resulted consistently as below the limit of quantification of the GC-MS validated analytical method (0.5 mg/L). The results obtained from the samples of the third flask were higher (ca. 2 mg/L). This higher measurement was probably due to the presence of undissolved test item in the bottom tap, from where the sampling was performed. This would lead to including undissolved substance in the results of the GC-MS measurement and therefore to an overestimation of the water solubility. Based on this consideration the higher water solubility (ca. 2 mg/L) is disregarded and it is concluded that the water solubility of the test substance can be estimated to be < 0.5 mg/L (below limit of quantification of the analytical method).
QSAR results obtained with Wskowwin v1.42 (0.001508 mg/L at 25 °C) and Waternt v1.01 (0.0025422 mg/L at 25 °C) support the experimental estimation.
Reference
RESULTS OF THE PRELIMINARY STUDY
Test item quantity (mg) |
104.2 |
104.2 |
104.2 |
104.2 |
104.2 |
106.31 |
106.31 |
Volume of water added (mL) |
0.1 |
0.5 |
1 |
2 |
10 |
100 |
100 |
Time of shake (h) |
0.10 |
0.10 |
0.10 |
0.10 |
0.10 |
0.10 |
48 |
Observation |
Not dissolved * |
Not dissolved * |
Not dissolved * |
Not dissolved * |
Not dissolved * |
Not dissolved * |
Not dissolved * |
Solubility observed (g/L) |
1042.0 |
208.4 |
104.2 |
52.1 |
10.42 |
1.063 |
1.063 |
* Lot of suspended particles
Conclusion of the preliminary test: Due to the presence of lots of suspended particles at the tested solubility 1 g/L, the solubility is probably < 10 mg/L. So column method need to be used.
The behaviour of the test item like an oil permitted to anticipate that the loading of the column was a critical phase.
RESULTS OF THE COLUMN ELUTION METHOD
Quantification results and water solubility calculation
Microcolumn no. |
Substance internal no. |
Instance no. |
Time of contact * (h) |
Solubility results |
Specifications |
|
RRCo-000161_0001_C01 |
R01 |
1 |
17 |
0.550 |
- |
The column is not at the |
2 |
18 |
0.553 |
- |
|||
3 |
19 |
0.580 |
- |
|||
4 |
20 |
0.591 |
- |
|||
5 |
21 |
0.600 |
- |
|||
|
Average = |
0.5748 |
- |
|||
|
RSD = |
3.9 % |
< 30% |
|||
RRCo-000161_0001_C02 |
|
1 |
17 |
< LD** |
- |
Results very different than the column C01 |
|
2 |
18 |
< LD** |
- |
||
|
3 |
19 |
< LD** |
- |
||
R01 |
4 |
20 |
< LD** |
- |
||
5 |
21 |
< LD** |
- |
|||
|
6 |
24 |
0.824 |
- |
||
|
|
Average = |
< LD** |
- |
||
|
|
RSD = |
% |
< 30% |
||
Average C01 & C02 = |
N/A |
- |
|
|||
Relative difference (C02 - C01)/C01 = |
N/A |
< 30% |
|
* after launch of recirculating flow
** LD = Limit Detection = 0.167 mg/L. In the study RRCo-000160_01, the limit of quantification (LOQ) is evaluated at 0.5 mg/L so the limit of detection is estimated at 0.167 mg/L (LOQ/3).
Conclusion of the column elution method
The column elution method estimate a solubility between < 0.5 and 0.5 mg/L
As explained in the OECD guideline 105: “The loading of the support material may cause problems, leading to erroneous results, e.g. when the test substance is deposited as an oil. These problems should be examined and the details reported in the final report.”
So the deviation 1 was emitted with the following object:
“The two columns are not in the expected reproducibility due to the propensity of the test substance to behave as an oil (observation of two phases in the column headspace).”
The impact was “the column elution method is not applicable to this test substance.”
Then, the amendment 1 was done to propose an adaptation of the flask method.
RESULTS OF THE FLASK METHOD
Quantification results and water solubility calculation
|
Sampling no. |
Duration at 30 °C [h] |
Duration at 20 °C [h] |
Quantification result [mg/L] |
Sampling difference |
Average |
Difference between the two last flasks |
R01 |
1 |
24 |
24 |
2.94 |
31.13% |
3,39 |
|
R02 |
1 |
24 |
24 |
3.85 |
|||
R03 |
2 |
48 |
24 |
3.24 |
-12.83% |
3.03 |
-10.67% |
R04 |
2 |
48 |
24 |
2.82 |
|||
R05 |
3 |
72 |
24 |
5.85 |
11.53% |
6.18 |
103.87% |
R06 |
3 |
72 |
24 |
6.52 |
|||
R07 |
4 |
72 |
144 |
2.43 |
-36.57% |
1.99 |
-67.86% |
R08 |
4 |
72 |
144 |
1.54 |
|||
Average = |
3.65 |
|
|
|
|||
Standard deviation = |
1.71 |
|
|
|
|||
Relative difference = |
47% |
|
|
|
Conclusion of the adaptation of the flask method
Regarding the results of the adaptation of the flask method, the solubility can be estimated about 3.63 mg/L with a RSD of 47 %. The validity criteria are not respected so the deviation 2 was emitted with the conclusion: “the flask method need to be adapted to this test substance” and an amendment was done to propose an adaptation of the flask method using a specific flasks (sampling by the bottom of the flask).
Then, the amendment 2 was done to propose an adaptation of the flask method: the slow stirring method.
RESULTS OF THE SLOW STIRRING METHOD
Quantification results and water solubility calculation
Flask no. |
Sampling no. |
Quantification results |
Difference between the flask |
Specification |
R01 |
1 |
< LOQ* |
N/A |
< 30 % |
2 |
< LOQ* |
|||
3 |
< LOQ* |
|||
R02 |
1 |
2.00 |
N/A |
< 30 % |
2 |
1.7 |
|||
3 |
1.9 |
|||
R03 |
1 |
< LOQ* |
N/A |
< 30% |
2 |
< LOQ* |
|||
3 |
< LOQ* |
* The limit of quantification (LOQ) of the method is validated at 0.5 mg/L
Conclusion of the adaptation of the flask method
The results of the slow stirring method demonstrate that the sampling realised in different flasks are not repeatable. This difference may be explained on the flask R02 by the presence of test item in the bottom tap.
The solubility of the test item at 20 ± 0.5 °C was estimated between < 0.5 and 2.0 mg/L with the slow stirring method.
CONCLUSION
The water solubility of the test item at 20.0 ± 0.5 °C was measured using tree different methods. No method demonstrates a sufficient performance to pass the validity criteria.
The column elution method estimate a solubility between < 0.5 and 0.5 mg/L.
The adapted shake flask method estimate a solubility about 3.63 mg/L with a RSD of 47 %.
The slow stirring method estimate a solubility between < 0.5 and 2 mg/L.
To conclude, the solubility of the DPPG was measured between < 0.5 (Limit of quantification of the analytical method) and 3.63 mg/L (maximum value measured with the shake flask method).
Description of key information
Water solubility <0.5 mg/L (Limit of quantification of the analytical method) at 20 °C, pH ca. 6 (OECD Guideline 105, slow stirring method)
Key value for chemical safety assessment
Additional information
QSAR results obtained with Wskowwin v1.42 (0.001508 mg/L at 25 °C) and Waternt v1.01 (0.0025422 mg/L at 25 °C) support the experimental estimation.
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.