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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 500-101-4 | CAS number: 38294-64-3
- 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
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- 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))
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC estimation method
- Media:
- soil/sewage sludge
- Radiolabelling:
- no
- Details on study design: HPLC method:
- A standard solution for calibration was prepared which contained the reference compounds. The calibration standard was analyzed in duplicate, followed by duplicate analyses of the test material. Finally, the calibration standard was again analyzed in duplicate. Retention times (tR) for each of the reference compounds were determined based on detection of chromatographic peaks in the refractive index detector (RID). Assignments of chromatographic peaks to the reference compounds were confirmed by analysis of single component standards and detection of chromatographic peaks in the RID. The dead time (to) for the HPLC assay was determined from duplicate analyses of a solution containing urea, a substance recommended in the test guideline as one which is not retained on the HPLC column under the test conditions. Stock solutions of the test substance, BADGE, and IPD were prepared in methanol and diluted in methanol/water (55%/45%; v/v) for analysis, which was performed using duplicate samples. The concentrations of the test and reference compounds were minimized to avoid the potential for overloading the HPLC column, yet allowing adequate sensitivity
for detection in the HPLC assay. The concentration of BADGE-IPD (#33) in the test solution was 200 milligrams per liter (mg/L). Reference compound concentrations in the standard solution were 50 mg/L per compound. The concentrations of urea, BADGE, and IPD in the analyzed solutions were each 200 mg/L.To ensure the reproducibility of compound retention times in the HPLC assay, a constant temperature of 30°C was maintained by the HPLC column heater. - Computational methods:
- The HPLC capacity factor (k’) for reference materials and the test materials in the HPLC assay was determined from the retention time for the compounds (tR) and the dead time (to) for the column using the following formula: k’ = (tR-to)/to (Note: tR and to are measured in minutes). The log k’ data for the reference materials was plotted against their log Koc values and a linear regression line determined. Estimated log Koc values for the test materials were determined from their measured capacity factor using the equation for the fitted regression line, and a weighted average was taken.
- Type:
- log Koc
- Value:
- > 5.6
- Temp.:
- 30 °C
- Details on results (HPLC method):
- Under buffered mobile phase conditions, the component substance BADGE eluted as one major peak with an average retention time of 4.02 minutes. This retention time corresponds to an average estimated Koc value of 3.91, which is similar to that predicted for BADGE by KOCWIN (predicted log Koc of 3.81). Peaks with similar retention time characteristics to the major BADGE peak were not detected in BADGE-IPD, and residual unreacted BADGE is not expected to be present in the test substance (Harfmann, 2012). IPD was not detected under study conditions employing buffered mobile phase at the reference wavelength of 210 nm, and the chromatograms for IPD samples were similar to those obtained for blank samples (Figure 6). KOCWIN’s molecular connectivity index method predicts a log Koc value of 2.3 for the IPD component (USEPA, 2010). BADGE-IPD components representing products of the BADGE-IPD adduct were not detected in this study, and the chromatograms for BADGE-IPD samples were similar to those obtained for blank samples (Figure 6). BADGE-IPD adducts are expected to retain structural features of BADGE, and should be similarly detectable at the reference wavelength of 210 nm. Furthermore, chromatograms for BADGE-IPD do not indicate elution of the test substance in the void volume. These observations suggest that the retention time of adduct products present in BADGE-IPD was longer than could be observed under study conditions. Therefore, the BADGE-MXDA adducts are estimated to have a log Koc higher than 5.63 (the value attributed to DDT), and likely higher than 6.59 (the estimated log Koc value corresponding to the maximumelution time of the HPLC assay).
- Validity criteria fulfilled:
- yes
- Conclusions:
- BADGE-IPD is estimated to have a log Koc value > 5.63 (the log Koc value of DDT) and likely > 6.59 (the estimated log Koc value corresponding to the maximum elution time of the HPLC assay).
- Executive summary:
The soil adsorption coefficient (Koc) for BADGE-IPD was estimated using Organisation for Economic Co-operation and Development (OECD) Guideline 121: “Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using
High Performance Liquid Chromatograpy (HPLC)”. This method compares the retention time of the test substance in a defined HPLC assay to the retention times of a series of reference substances with known Koc values. The reference substances utilized for this study included acetanilide, methyl benzoate, naphthalene, 1,2,3-trichlorobenzene, phenanthrene and DDT. For comparison purposes, the HPLC method was also used to estimate Koc values for unreacted BADGE and IPD. A linear regression line for reference substances was determined using the log k’ data plotted against the known log Koc values. The k’ value was the HPLC capacity factor derived from the retention time for the substance corrected for the dead volume in the HPLC column. The Koc of the test substance was then determined from its measured HPLC capacity factor using the equation for the fitted regression line. Under HPLC assay conditions, chromatographic peaks were not observed for BADGE-IPD at the reference wavelength of 210 nanometers (nm). Chromatographic peaks were detected for BADGE at this reference wavelength, which suggests that BADGE-IPD adduct compounds should be detectable at 210 nm. The lack of detectable peaks for BADGE-IPD therefore suggests that BADGE-IPD has a retention time longer than that of DDT under assay conditions. BADGE-IPD is therefore estimated to have a log Koc value > 5.63 (the log Koc value of DDT) and likely > 6.59 (the estimated log Koc value corresponding to the maximum elution time of the HPLC assay). This interpretation is supported by quantitative structural activity relationship (QSAR) analysis of BADGE-IPD, which predicts a log Koc ≥ 5.9 for BADGE-IPD adduct products.
Reference
Description of key information
The soil adsorption coefficient (Koc) for BADGE-IPD adduct was estimated using Organisation for Economic Co-operation and Development (OECD) Guideline 121: “Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatograpy (HPLC).
Key value for chemical safety assessment
- Koc at 20 °C:
- 3 890 000
Other adsorption coefficients
- Type:
- log Kp (solids-water in soil)
- Value in L/kg:
- 4.89
- at the temperature of:
- 20 °C
Other adsorption coefficients
- Type:
- log Kp (solids-water in sediment)
- Value in L/kg:
- 5.29
- at the temperature of:
- 20 °C
Other adsorption coefficients
- Type:
- log Kp (solids-water in suspended matter)
- Value in L/kg:
- 5.59
- at the temperature of:
- 20 °C
Other adsorption coefficients
- Type:
- log Kp (solids-water in raw sewage sludge)
- Value in L/kg:
- 6.07
- at the temperature of:
- 20 °C
Other adsorption coefficients
- Type:
- log Kp (solids-water in settled sewage sludge)
- Value in L/kg:
- 6.07
- at the temperature of:
- 20 °C
Other adsorption coefficients
- Type:
- log Kp (solids-water in activated sewage sludge)
- Value in L/kg:
- 6.16
- at the temperature of:
- 20 °C
Other adsorption coefficients
- Type:
- log Kp (solids-water in effluent sewage sludge)
- Value in L/kg:
- 6.16
- at the temperature of:
- 20 °C
Additional information
The soil adsorption coefficient (Koc) for BADGE-IPD was estimated using Organisation for Economic Co-operation and Development (OECD) Guideline 121: “Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using
High Performance Liquid Chromatograpy (HPLC)”. This method compares the retention time of the test substance in a defined HPLC assay to the retention times of a series of reference substances with known Koc values. The reference substances utilized for this study included acetanilide, methyl benzoate, naphthalene, 1,2,3-trichlorobenzene, phenanthrene and DDT. For comparison purposes, the HPLC method was also used to estimate Koc values for unreacted BADGE and IPD. A linear regression line for reference substances was determined using the log k’ data plotted against the known log Koc values. The k’ value was the HPLC capacity factor derived from the retention time for the substance corrected for the dead volume in the HPLC column. The Koc of the test substance was then determined from its measured HPLC capacity factor using the equation for the fitted regression line. Under HPLC assay conditions, chromatographic peaks were not observed for BADGE-IPD at the reference wavelength of 210 nanometers (nm). Chromatographic peaks were detected for BADGE at this reference wavelength, which suggests that BADGE-IPD adduct compounds should be detectable at 210 nm. The lack of detectable peaks for BADGE-IPD therefore suggests that BADGE-IPD has a retention time longer than that of DDT under assay conditions. BADGE-IPD is therefore estimated to have a log Koc value > 5.63 (the log Koc value of DDT) and likely > 6.59 (the estimated log Koc value corresponding to the maximum elution time of the HPLC assay). This interpretation is supported by quantitative structural activity relationship (QSAR) analysis of BADGE-IPD, which predicts a log Koc ≥ 5.9 for BADGE-IPD adduct products.
[LogKoc: 6.59]
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.