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EC number: 443-800-9 | CAS number: 40031-31-0
- 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:
- 2003-06-30 to 2003-06-30
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study
- Remarks:
- the applied method is similar to that of the OECD TG 117 and OECD TG 121
- Qualifier:
- equivalent or similar 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:
- The study procedure described in this report was based on the following guideline proposal:
Organization for Economic Co-operation and Development (OECD), OECD Guideline for
Testing of Chemicals, Proposal for a new guideline 121: “Estimation of the Adsorption
Coefficient (K) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC)”, January 2001. - Deviations:
- not specified
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: OECD 117: "Partition coefficient (n-octanol/water) High Performance Liquid Chromatography (HPLC) method"
- Version / remarks:
- adopted March 30 1989
- Deviations:
- not specified
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC estimation method
- Media:
- soil/sewage sludge
- Specific details on test material used for the study:
- - Name: (S)-1,3,4-trihydroxybutan-2-one
- CAS no.: 533-50-6
- Description: clear orange-yellow viscous liquid - Radiolabelling:
- no
- Test temperature:
- 35 °C (column temperature)
- Details on study design: HPLC method:
- EQUIPMENT
- Apparatus: not specified
- Type: HPLC
- Type, material and dimension of analytical (guard) column: Hypersil BDS-CN; 150 x 4.6 (I.D.) mm; dp = 2 5 µm (Alltech, Deerfield, USA)
- Flow: 1 mL/min
- Injection volume: 10 µL
- Detection system: spectrophotometric detector (UV at lambda= 210 nm)
MOBILE PHASE: 55/45 (v/v) methanol/Milli-Q water
- Methanol: HPLC-grade, Labscan, Dublin, Ireland
- Milli-Q water: Tap water purified by reversed osmosis and subsequently passed over activated carbon and ion-exchange cartridges; Millipore, Bedford, MA, USA
Using a computer calculation program, pKa values were calculated for the test item to be:
- 2.75 and - 2.78 basic group (RCH2OH)
13.71 acidic group (RRCHOH)
15.30 and 17.08 acidic group (RCH2OH)
Based on this the test substance is always in the non-ionized form in the pH range 5.5 - 7.5. Therefore, the mobile phase was not buffered during the performance of the test.
STATIONARY PHASE: cyanopropyl chemically bound resin on silica basis (Hypersil BDS-CN)
PREPARATION OF THE SOLUTIONS
A solution of the reference substance in Methanol, at a concentration of 1.3 g/L, was used. This solution was diluted by a factor of 10 with mobile phase. The reference substance was prepared by adding 500 µL of the reference substance solution to a 5 mL volumetric flask. Subsequently, this flask was filled up to the mark with mobile phase. As reference blank solution, 10 % methanol in mobile phase was used. A 5.4 g/L solution of formamide in methanol was diluted by a factor 10 with mobile phase. This solution was used for the determination of t0 (retention time of the unretarded component). As blank formamide solution, 10 % methanol in mobile phase was used. A 925.2 mg/L stock solution of Erythrulose was prepared in mobile phase. The test solution was prepared by diluting the stock solution by a factor 10 with mobile phase. As blank solution mobile phase was used.
DETERMINATION OF DEAD TIME
- Method: by inert substance which is not retained by the column; 5.4 g/L solution of formamide (>= 99.5%, Acros Organics, Geel, Belgium) in methanol (HPLC-grade, Labscan, Dublin, Ireland) diluted by factor 10 with mobile phase; solution used for determination of t0 (retention time of the unretarded component); as blank formamide solution, 10 % methanol in mobile phase used
REFERENCE SUBSTANCES
- Identity: Phenol (99 %, Acros organics, Geel, Belgium); log Koc value according to draft OECD TG 121 is 1.32
PERFORMANCE
The solutions were injected in the following sequence: mobile phase, the reference substance, the reference blank solution, the formamide solution, the reference blank solution, the test solution (in duplicate), the corresponding blank solution, the reference substances and the formamide solution. The chromatograms were recorded for 5 minutes.
EVALUATION
- Calculation of capacity factors k': calculated from retention of the substance concerned (tr) and the
unretarded component (t0): k’ = (tr – t0)/t0
- Determination of the log Koc value: Using capacity factors of the reference substances, plot of log Koc (x-value) versus log k’ (y-value) constructed, using linear regression analysis; log Koc value of each component of test substance calculated from equation: log k’ = a * log K + b
The pKa values for the test item were calculated using pKalc version 5.0. (module in PALLAS version 3.0), an expert system for the calculation of pKa values. - Key result
- Sample No.:
- #1
- Type:
- log Koc
- Value:
- < 1.32 dimensionless
- Temp.:
- 35 °C
- Remarks on result:
- other: HPLC method
- Key result
- Sample No.:
- #1
- Type:
- Koc
- Value:
- < 20.9 dimensionless
- Temp.:
- 35 °C
- Remarks on result:
- other: HPLC method
- Details on results (HPLC method):
- In the HPLC chromatograms of the test item, using detection at 210 nm, one large and two small test substance peaks were observed. It was assumed that the large peak derives from the major component of the test substance whereas the small peaks derive from impurities.
- Representative HPLC chromatograms of the test solution, the blank (mobile phase), the reference substance, and the formamide solution are attached.
- Average retention data for test substance: t0 was determined to be 1.981 minutes as a mean value of both measurements (i.e. 1.983 and 1.979 minutes); mean values of the retention times tr are summarized in the table of below section “Any other information on results incl. tables”
- Overall result: The adsorption coefficient (Koc) of the test item was determined to be < 20.9 (log Koc < 1.32) at 35°C. - Transformation products:
- not specified
- Statistics:
- The pKa values for the test item were calculated using pKalc version 5.0.
- Validity criteria fulfilled:
- yes
- Remarks:
- the study is considered valid
- Conclusions:
- In a study equivalent to OECD TG 121 using a HPLC method the adsorption coefficient (Koc) of the test item was determined to be < 20.9 (log Koc < 1.32) at 35 °C.
- Executive summary:
The estimation of the adsorption coefficient (Koc) in soil and on sewage sludge using High Performance Liquid Chromatography (HPLC) was based on the draft OECD TG 121 (January 2001), which is similar to OECD TG 117. A High Performance Liquid Chromatograph with a spectrophotometric detector was used. The stationary phase was a cyanopropyl chemically bound resin on silica basis (Hypersil BDS-CN). The mobile phase was 55/45 (v/v) methanol/water. A temperature controlled column compartment at 35 °C was used. According to the OECD guidelines, the estimation of the adsorption coefficient (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. The pKa values were calculated using a computer calculation program (13.71, 15.30 and 17.08 for acidic groups and - 2.75 and - 2.78 for basic groups in the test substance molecule). In the HPLC chromatograms of the test item, using detection at 210 nm, one large and two small test substance peaks were observed. It was assumed that the large peak derives from the major component of the test substance whereas the small peaks derive from impurities. From this, it was decided to perform the HPLC method at neutral pH. As a result, the adsorption coefficient (Koc) of the test item was determined to be < 20.9 (log Koc < 1.32) at 35 °C.
Reference
Table: Results of the test
Substance | tr1 | k' | log k' | log Koc | Koc |
Reference substance (Phenol) | 2.389 | 0.206 | -0.687 | 1.32 | 20.9 |
Test substance: | |||||
- Peak 1 | 1.108 | -0.441 | < -0.687 | < 1.32 | < 20.9 |
- Peak 2 | 1.448 | -0.269 | < -0.687 | < 1.32 | < 20.9 |
- Peak 3 | 1.962 | -0.010 | < -0.687 | < 1.32 | < 20.9 |
Description of key information
Key value for chemical safety assessment
- Koc at 20 °C:
- 20.9
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.
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