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EC number: 243-175-0 | CAS number: 19592-55-3
- 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
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 18 December 2012 to 12 March 2013
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: In accordance with OECD method and GLP, substance well characterised.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 013
- Report date:
- 2013
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
- Deviations:
- yes
- Remarks:
- During method validation the stability of analytical system & end solutions at 0.04 mg/L didn't meet requirements . Evaluation: calibration should be checked frequently during subsequent analyses at this level;study integrity wasnt adversely affected.
- Qualifier:
- according to guideline
- Guideline:
- EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC estimation method
- Media:
- soil/sewage sludge
Test material
- Reference substance name:
- 3,20-bis(ethylenedioxy)pregna-5,7-diene
- EC Number:
- 243-175-0
- EC Name:
- 3,20-bis(ethylenedioxy)pregna-5,7-diene
- Cas Number:
- 19592-55-3
- Molecular formula:
- C25H36O4
- IUPAC Name:
- (1S,3aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,3a,6,8,9,9a,9b,10,11,11a-dodecahydrospiro[cyclopenta[a]phenanthrene-7,2'-[1,3]dioxolane]
- Test material form:
- solid: crystalline
Constituent 1
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
Batch 0385
Purity/Composition 95.9% - Radiolabelling:
- no
Study design
HPLC method
- Details on study design: HPLC method:
- Analytical conditions
Instrument Acquity UPLC system (Waters, Milford, MA, USA) Detector
Acquity UPLC PDA detector (Waters)Column ,
Acquity UPLC HSS Cyano column, 100 x 2.1 (i.d.) mm, dp =1.8 µm.
Column temperature 35°C +- 1°C
Mobile phase 55/45 (v/v) methanol/water
Flow 0.4 mL/min
Injection volume 5 µL
UV detection 210 nm
A 470 mg/L stock solution of the test substance was prepared in methanol. In order to dissolve the test substance the stock solution was ultrasonicated for 20 minutes. The stock solution was diluted to obtain an end solution of 55/45 (v/v) methanol/water. The final concentration of the test substance solution was 6.016 mg/L.
The test substance blank solution was 55/45 (v/v) methanol/water.
The reference substance and test substance solutions were injected in duplicate. Blank solutions were analysed by single injection.
Batch equilibrium or other method
- Computational methods:
- Calculation of pKa values: No pKa values were calculated in the logarithm range of 1 – 14 using the Perrin calculation method.
Determination of the Koc: The results of the HPLC method are given in the Table 8. Figure 12 shows the calibration curve of the log k’ of the reference substances as function of log Koc. The equation of the regression line was: log k’ = 0.3179 log Koc – 0.812 (r = 0.98, n = 12).
Results and discussion
Adsorption coefficientopen allclose all
- Type:
- log Koc
- Value:
- 5.31
- Remarks on result:
- other: at neutral PH
- Type:
- Koc
- Value:
- 200 000
- Remarks on result:
- other: at neutral pH
Results: HPLC method
- Details on results (HPLC method):
- According to the guidelines, the determination of the Koc for test substances that are ionized for at least 10% within pH 5.5 to 7.5 should be performed with both the ionized and non-ionized form. Therefore, the pKa values of the test substance were calculated using the Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International San Francisco, CA, USA). Based on the calculations, the HPLC analysis was performed at neutral pH.
The test substance is a salt. These types of compounds are ionized in solution at each pH value. The HPLC analysis was therefore only performed at neutral pH. Calculations on the pKa values using the Perrin calculation method were not performed. Solutions of reference substances with known log Koc values based on soil adsorption data and the test substance were analysed. The capacity factor (k') of each compound was calculated from its retention time. The log k’ values of the references substances were plotted against the known log Koc values. A linear regression program was used to calculate the calibration curve. Linear regression analysis was performed using the least squares method. The coefficient of correlation (r) was calculated. The log Koc value for the test substance was calculated by substituting its mean log k’ in the calibration curve. The value of log Koc obtained from duplicate measurements was within 0.25 log units.
Any other information on results incl. tables
The results of the HPLC method are given below. The equation of the regression line was :log k’=0.3179´logKoc– 0.812(r=0.98, n =12).
Koc of the test substance
Substance |
tr,1 [min] |
tr,2 [min] |
meantr (n=2) |
logKoc |
Koc |
Area % |
Formamide(t0) Acetanilide Monuron Benzoicacid phenylester Fenthion Phenanthrene 4,4’-DDT TS204476-Peak1 |
0.650 0.857 1.053
1.637
2.192 2.425 6.041
5.513 |
0.647 0.855 1.047
1.634
2.189 2.422 6.049
5.512 |
0.649
5.513 |
1.26 1.99 2.87
3.31 4.09 5.63
5.31 |
2.0 x105 |
100 |
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- The HPLC method using soil-adsorption-reference data was applied for the determination of the adsorption coefficient (Koc) of Proketal.
The Koc and log Koc value of the test substance at neutral pH was:
Koc 2.0 x 10E5
log Koc 5.31
Area %: 100
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