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EC number: 473-810-9 | CAS number: -
- 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:
- other information
- Study period:
- 12 December 2005 to 20 December 2005
- 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:
- 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:
- 2001
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC estimation method
- Media:
- soil
- Radiolabelling:
- no
- Test temperature:
- 23.5 to 24.5 °C
- Details on study design: HPLC method:
- The adsorption coefficient was estimated to be 1 using PCKOC Program (vl.66). In addition, the pKa of the test material were estimated to be -0.01 (H2L+ /HL) and 6.59 (HL/L-) using Pallas-Compon Drug (v 3.1.1.2) program.
HPLC was performed on an analytical column packed with a cyanopropyl solid phase containing lipophilic and polar moieties. As the test material is ionisable, two tests were performed with the following mobile phase:
- Test 1: methanol/buffer (50/50 v/v) at pH 4.0 (non-ionised form)
-Test 2: methanol/buffer (55/45 v/v) at pH 10.5 (ionised form)
EQUIPMENT
Chromatographic conditions: HPLC/UV
- Pump: SERIES 1100 (Agilent Technologies)
- Flow rate: 1 mL/min
- Column: Hypersil CN (AIT), particle size= 3 μm, length= 150 mm, inner diameter = 4.6 mm
- Temperature: 23.5 to 24.5 °C
- Oven: Sup RS Stabitherm
- Detector: SERIES 1100 (Agilent Technologies)
- Wavelength: 210 nm
- Injector: SERIES 1100 (Agilent Technologies)
- Injected volume: 10 μL
- Data acquisition software: Multichrom 2 (Fisons Instruments)
- Analysis time: 1.5 min (for test 2) and 2.2 min (for test 1)
MOBILE PHASES
- For test 1: methanol 50 % and buffer 50 % (buffer: potassium dihydrogenosulfate (13.6 g) was transferred into a 1000-mL volumetric flask and made up to volume with water). The mobile phase was adjusted at pH= 4.0 with phosphoric acid.
- For test 2: methanol 55 % and buffer 45 % (buffer: ammonium acetate (0. 778 g) was transferred into a 1000-mL volumetric flask and made up to volume with water). The mobile phase was adjusted at pH = 10.5 with ammonia solution.
DETERMINATION OF DEAD TIME
- Method: Injection of a solution of formamide was performed in duplicate (1150 ng)
REFERENCE SUBSTANCES
- Identity: Acetanilide, methylbenzoate, naphthalene, 1,2,3-trichlorobenzene, phenanthrene and DDT
DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: 99.2 ng
- Quantity of reference substances: Acetanilide 49.5 ng, methylbenzoate 49.0 ng, naphthalene 6.68 ng, 1,2,3-trichlorobenzene 33.0 ng, phenanthrene 18.0 ng and DDT 210 ng.
- Intervals of calibration: Test and reference materials were dissolved in methanol and the mobile phase. Then the reference materials were injected as a mixed standard to determine their retention times. Calibration injections were carried out before and after injections of the test material to confirm retention times and column performance. All injections were carried out on the same day.
REPETITIONS
- Number of determinations: The test material was injected in duplicate and its retention time was determined.
EVALUATION
- Calculation of capacity factors k': The capacity factor k' was calculated from the dead time t0 and retention times according to the equation:
k' = (tr-t0)/ t0
t0: HPLC dead time (min)
tr: HPLC retention time of test and reference materials (min)
- Determination of the log Koc value: The log k' data of the reference materials were then plotted against their log Koc values from batch equilibrium. Using this plot, the Koc values determined for the reference materials were within ± 0.5 log units of the values determined by the batch equilibrium method in the OECD guideline and the log k' value of the test material was then used to determine its log Koc value. The values of the Koc taken from the duplicate analyses were within the range of 0.25 log units. - Key result
- Sample No.:
- #1
- Type:
- Koc
- Value:
- 0.098
- pH:
- 4
- Temp.:
- 23.5 °C
- Matrix:
- Soil (HPLC)
- Key result
- Sample No.:
- #1
- Type:
- log Koc
- Value:
- -1.02
- pH:
- 4
- Temp.:
- 23.5 °C
- Matrix:
- Soil (HPLC)
- Details on results (HPLC method):
- TEST 1 (pH = 4.0)
Retention data and estimated log Koc values for reference and test materials are presented in Table 1.
As the retention time of the test material was lower than the retention time of acetanilide, an extrapolation was performed to estimate the adsorption coefficient
TEST 2 (pH = 10.5)
Retention data and estimated log Koc values for reference and test materials are presented in Table 2.
As the retention time of test material was lower than the retention time of formamide (dead volume) with a negative value of k', the test was considered not to be applicable. The estimation of the adsorption coefficient (Koc) was not performed. - Validity criteria fulfilled:
- yes
- Conclusions:
- Under the condition of this study, the estimated adsorption coefficient of the test material on soil was Koc 0.0977 and Log Koc -1.02 at pH 4.
- Executive summary:
The adsorption coefficient of the test material was estimated in accordance with the standardised guidelines OECD 121 and EU Method C.19 under GLP conditions using the HLPC method.
The adsorption coefficient of the test material was estimated to be 1 using PCKOC Program (v1.66). In addition, the pKa of the test material were estimated to be -0.01 (H2L+ /HL) and 6.59 (HL/L-) using Pallas-Compon Drug (v 3.1.1.2) program.
HPLC was performed on an analytical column packed with a cyanopropyl solid phase containing lipophilic and polar moieties. As the test material is ionisable, two tests were performed with the following mobile phases: in test 1 methanol/buffer (50/50 v/v) at pH 4.0 (non-ionized form) and in test 2 methanol/buffer (55/45 v/v) at pH 10.5 (ionised form). The adsorption coefficient was deduced from the capacity factor (k') using a calibration plot of log k' versus log Koc of selected reference materials.
For pH 4.0, the retention time of test material was lower than the retention time of acetanilide (the reference material with the shortest retention time), therefore an extrapolation was performed to estimate the adsorption coefficient (Koc) of the test material.
For pH 10.5, the retention time of test material was close to the retention time of formamide (dead volume) with a negative value of k', therefore the test was not considered to be applicable. No estimation of the adsorption coefficient (Koc) was performed.
Under the condition of this study, the estimated adsorption coefficient of the test material on soil was Koc 0.0977 and Log Koc -1.02 at pH 4.
Reference
Table 1: Test 1 Retention times and measured log Koc values for test and reference materials
Material |
Mean |
Log Koc expected |
Bias |
||||||||
Retention time |
k’ |
Log k’ |
Log Koc measured |
||||||||
Formamide |
2.06 |
- |
- |
- |
- |
- |
|||||
Acetanilide |
2.48 |
0.202 |
-0.696 |
0.872 |
1.25 |
-0.378 |
|||||
Methylbenzoate |
2.94 |
0.425 |
-0.371 |
1.97 |
1.80 |
0.165 |
|||||
Naphthalene |
3.89 |
0.885 |
-0.0531 |
3.04 |
2.75 |
0.289 |
|||||
1,2,3-Trichlorobenzene |
4.29 |
1.08 |
0.0319 |
3.33 |
3.16 |
0.166 |
|||||
Phenanthrene |
6.27 |
2.04 |
0.309 |
4.26 |
4.09 |
0.171 |
|||||
DDT |
10.1 |
3.92 |
0.593 |
5.22 |
5.63 |
-0.413 |
|||||
Linear least squares regression: a =3.37, b = 3.22, r2=0.962 |
|||||||||||
|
Replicate |
Retention time |
k’ |
Log k’ |
Log Koc measured |
||||||
Test material |
1 |
2.18 |
0.06 |
-1.254 |
-1.01 |
||||||
2 |
2.18 |
0.05 |
-1.262 |
-1.04 |
|||||||
Mean |
2.18 |
0.06 |
-1.258 |
-1.02 |
|||||||
Table 2: Test 2 Retention times and measured log Koc values for test and reference materials
Material |
Mean |
Log Koc expected |
Bias |
||||||||
Retention time |
k’ |
Log k’ |
Log Koc measured |
||||||||
Formamide |
2.07 |
- |
- |
- |
- |
- |
|||||
Acetanilide |
2.30 |
0.114 |
-0.944 |
0.847 |
1.25 |
-0.403 |
|||||
Methylbenzoate |
2.51 |
0.216 |
-0.666 |
1.95 |
1.80 |
0.151 |
|||||
Naphthalene |
2.92 |
0.413 |
-0.384 |
3.07 |
2.75 |
0.324 |
|||||
1,2,3-Trichlorobenzene |
3.10 |
0.499 |
-0.302 |
3.40 |
3.16 |
0.242 |
|||||
Phenanthrene |
3.82 |
0.849 |
-0.0710 |
4.32 |
4.09 |
0.229 |
|||||
DDT |
4.80 |
1.32 |
0.122 |
5.09 |
5.63 |
-0.544 |
|||||
Linear least squares regression: a =3.98, b = 4.60, r2=0.945 |
|||||||||||
|
Replicate |
Retention time |
k’ |
Log k’ |
Log Koc measured |
||||||
Test material |
1 |
1.45 |
-0.30 |
NC |
NC |
||||||
2 |
1.46 |
-0.29 |
NC |
NC |
|||||||
Mean |
1.46 |
-0.30 |
NC |
NC |
NC = Not calculated
Description of key information
Under the condition of this study, the estimated adsorption coefficient of the test material on soil was Koc 0.0977 and Log Koc -1.02 at pH 4.
Key value for chemical safety assessment
- Koc at 20 °C:
- 0.098
Additional information
The adsorption coefficient of the test material was estimated in accordance with the standardised guidelines OECD 121 and EU Method C.19 under GLP conditions using the HLPC method. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).
The adsorption coefficient of the test material was estimated to be 1 using PCKOC Program (v1.66). In addition, the pKa of the test material were estimated to be -0.01 (H2L+ /HL) and 6.59 (HL/L-) using Pallas-Compon Drug (v 3.1.1.2) program.
HPLC was performed on an analytical column packed with a cyanopropyl solid phase containing lipophilic and polar moieties. As the test material is ionisable, two tests were performed with the following mobile phases: in test 1 methanol/buffer (50/50 v/v) at pH 4.0 (non-ionized form) and in test 2 methanol/buffer (55/45 v/v) at pH 10.5 (ionised form). The adsorption coefficient was deduced from the capacity factor (k') using a calibration plot of log k' versus log Koc of selected reference materials.
For pH 4.0, the retention time of test material was lower than the retention time of acetanilide (the reference material with the shortest retention time), therefore an extrapolation was performed to estimate the adsorption coefficient (Koc) of the test material.
For pH 10.5, the retention time of test material was close to the retention time of formamide (dead volume) with a negative value of k', therefore the test was not considered to be applicable. No estimation of the adsorption coefficient (Koc) was performed.
Under the condition of this study, the estimated adsorption coefficient of the test material on soil was Koc 0.0977 and Log Koc -1.02 at pH 4.
[LogKoc: -1.02]
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