Registration Dossier
Registration Dossier
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: 221-508-0 | CAS number: 3126-80-5
- 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
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2018-01-02 - 2018-01-28
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- 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))
- Version / remarks:
- January 22, 2001
- Deviations:
- no
- 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))
- Version / remarks:
- March 04, 2016
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC estimation method
- Media:
- other: not applicable
- Radiolabelling:
- no
- Test temperature:
- 35°C +/- 1°C (column temperature)
- Details on study design: HPLC method:
- Performance of the study
The principle of the test method is similar to that of the OECD guideline no. 117: "Partition coefficient (n-octanol/water), high performance liquid chromatography (HPLC) method". While passing through the column along with the mobile phase the test item interacts with the stationary phase. As a result of partitioning between mobile and stationary phases, the test item is retarded. The dual composition of a cyanopropyl stationary phase, having polar and non-polar sites allows for interaction of polar and non-polar groups of a molecule in a similar way as is the case for organic matter in soil or sewage sludge matrices. This enables the relationship between the retention time on the column and the Koc on organic matter to be established.
According to the guidelines, the determination of the Koc for test items 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 item 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 method was performed at neutral pH.
Solutions of one reference substance based on soil adsorption data and the test item were analyzed. Based on the retention times of the compounds the Koc and log Koc values of the test item were determined.
Preparation of Solutions
Reference Substance Solution
A stock solutions of the 4,4’-DDT (98.7%, [50-29-3], Sigma-Aldrich, Steinheim, Germany) at a concentration of approximately 1 g/L in methanol was used. The stock solution was diluted to obtain an end solution of 55/45 (v/v) methanol/water.
The blank solution for the reference substance was 55/45 (v/v) methanol/water.
Test Solution
A 1000 mg/L stock solution of the test item was prepared in methanol. The solution was ultrasonicated for 3 minutes. The stock solution was 100 fold diluted with 55/45 (v/v) methanol/water. The final concentration of the test item solution was 10 mg/L.
The test item blank solution was 55/45 (v/v) methanol/water.
Analytical Method:
Conditions:
Instrument: Acquity UPLC system (Waters, Milford, MA, USA)
Detector: Acquity UPLC TUV detector (Waters)
Column: Acquity UPLC HSS Cyano, 100 mm x 2.1 mm i.d., dp = 1.8 µm (Waters)
Column temperature: 35 °C +/- 1 °C
Injection volume: 5 µL
Mobile phase
Solvent A Methanol
Solvent B Water
Gradient refer to "Any other details on materials and methods" (A gradient was applied in order to elute components with log Koc > 5.63 from the column. The reference compounds are eluted in the isocratic part of the method and the gradient step was not applied for these injections.)
Flow: 0.4 mL/min
UV detection: 210 nm
Sample Injections
Reference substance and test item solutions were injected in duplicate. Blank solutions were analyzed by single injection. - Key result
- Type:
- log Koc
- Value:
- > 5.63 dimensionless
- pH:
- 7
- Temp.:
- 35 °C
- Type:
- Koc
- Value:
- > 427 000 dimensionless
- pH:
- 7
- Temp.:
- 35 °C
- Details on results (HPLC method):
- pKa Values
No pKa values for acidic and basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.
Koc HPLC Method
UPLC-UV chromatograms of the test item solution and the corresponding blank are shown in Figure 1 and Figure 2 of the study report, respectively. In the chromatogram of the test item solution, one peak with a retention time of 6.4 minutes was observed. Under the same analytical conditions, the retention time of 4,4’-DDT (log Koc = 5.63) was 4.7 minutes. It was concluded that the log Koc of test item was > 5.63 (Koc > 4.27 x 10E5). - Validity criteria fulfilled:
- yes
- Conclusions:
- The HPLC method using soil-adsorption-reference data was applied for the determination of the adsorption coefficient (Koc) of the test substance.
The Koc and log Koc values of the test item at neutral pH are:
Koc > 4.27 x 10E5
log Koc > 5.63 - Executive summary:
The objective of this study was to estimate the adsorption coefficient (Koc) using high performance liquid chromatography (HPLC). The test was conducted according to EC Guideline C.19 and to OECD Guideline 121 in compliance with GLP. The HPLC method was performed at neutral pH. Solutions of the reference substance DDT (CAS 50 -29 -3) based on soil adsorption data and the test item were analyzed. Reference substance and test item solutions were injected in duplicate while blank solutions were analyzed by single injection. Based on the retention times of the compounds the Koc and log Koc values of the test item were determined.
In the chromatogram of the test item solution, one peak with a retention time of 6.4 minutes was observed. Under the same analytical conditions, the retention time of DDT (log Koc = 5.63) was 4.7 minutes. It was concluded that the log Koc of the test item at neutral pH and at a test temperature of 35°C is > 5.63 (Koc > 4.27 x 10E5).
Reference
Description of key information
The objective of this study was to estimate the adsorption coefficient (Koc) using high performance liquid chromatography (HPLC). The test was conducted according to EC Guideline C.19 and to OECD Guideline 121 in compliance with GLP. The HPLC method was performed at neutral pH. Solutions of the reference substance DDT (CAS 50 -29 -3) based on soil adsorption data and the test item were analyzed. Reference substance and test item solutions were injected in duplicate while blank solutions were analyzed by single injection. Based on the retention times of the compounds the Koc and log Koc values of the test item were determined.
In the chromatogram of the test item solution, one peak with a retention time of 6.4 minutes was observed. Under the same analytical conditions, the retention time of DDT (log Koc = 5.63) was 4.7 minutes. It was concluded that the log Koc of the test item at neutral pH and at a test temperature of 35°C is > 5.63 (Koc > 4.27 x 10E5).
Key value for chemical safety assessment
- Koc at 20 °C:
- 427 000
Additional information
The reported "Key value for chemical safety assessment" was determined at a higher temperature (35 °C). Furthermore, the value should be considered with caution since it is an estimated value. The actual Koc value of the test item is greater than the indicated (minimum) value.
(Reliable) supporting QSARs for tetrakis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
The estimated soil adsorption coefficient Log Koc using MCI model from EPI Suite Software v4.1 is 10.58
The estimated soil adsorption coefficient Log Koc using Log Kow model from EPI Suite Software v4.1 is 4.12
According to the McCall classification scheme of soil mobility potential, Log Koc above 8.97 means the substance is immobile in soil.
[LogKoc: 10.58]
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.
