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EC number: 271-668-0 | CAS number: 68603-62-3
- 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
- Study period:
- 16 January 2018 - 23 March 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- Study was conducted in accordance with international guidelines and in accordance with GLP. All guideline validity criteria were met.
- 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:
- Regulation (EC) 440/2008 of 30 May 2008
- Deviations:
- no
- 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:
- 22 Jan 2001
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC estimation method
- Media:
- soil/sewage sludge
- Radiolabelling:
- no
- Test temperature:
- 25 °C ± 1 °C
- Details on study design: HPLC method:
- EQUIPMENT
- Apparatus:
HPLC
- Type:
Agilent 1260 HPLC system
- Type, material and dimension of analytical (guard) column:
Column - EC 150/4.6 Nucleodur 100-5 CN-RP 150 x 4.6 mm; 5 µm. Guard column - None
- Detection system: PDA detector
MOBILE PHASES
- Type:
isocratic elution, 55 % eluent 1, 45 % eluent 2
Eluent 1 – Methanol
Eluent 2 – 0.01 M phosphate buffer (pH 7.03)
Phosphate buffer pH 7 (0.01 M) – 6.816g potassium dihydrogen phosphate was dissolved in approximately 0.5 L ultra-pure water. The pH value of the buffer solution was adjusted to a value of 7.00 by adding 30 mL of the sodium hydroxide (1 M) solution. The buffer was brought to a final volume of 1 L with ultra-pure water. 1.6 L ultra-pure water and 0.4 L of the buffer solution were mixed to yield a 0.01 M buffer solution. The pH value was 7.03.
- Experiments with additives carried out on separate columns:
not applicable
- pH:
7.03.
- Solutes for dissolving test and reference substances:
Methanol was used as diluent for the reference and test item solutions.
DETERMINATION OF DEAD TIME
- Method: by means of an inert substances which are not retained by the column
REFERENCE SUBSTANCES
- Identity (dead time determination): Sodium Nitrate (EC: 231-554-3)
- Identity (reference substances, Koc determination): Phenol (EC: 203-632-7), Isoproturon (EC: 251-835-4), Naphthalene (EC: 202-049-5), 1,2,3-Trichlorobenzene (EC: 201-757-1), Phenanthrene (EC: 201-581-5), 4.4'-DDT (EC: 200-024-3)
DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: 2 µL injections of 103.7 mg/L of test item in methanol was introduced to the column
- Quantity of reference substances: Sodium Nitrate (71.68 mg/l), Phenol (19.85 mg/l), Isoproturon (61.20 mg/l), Naphthalene (3.55 mg/l), 1,2,3-Trichlorobenzene (44.16 mg/l), Phenanthrene (35.00 mg/l), 4.4'-DDT (246.96 mg/l)
- Intervals of calibration: Retention times of reference substances was determined over a 30 minute runtime duration. The following mean retention times were recorded arising from two calibration runs:
Calibration Run 1: Sodium nitrate (1.320 min), Phenol (2.612 min), Isoproturon (3.432 min), Naphthalene (5.024 min), 1,2,3-Trichlorobenzene (5.614 min), Phenanthrene (8.510 min), 4.4'-DDT (19.068 min)
Calibration Run 2: Sodium nitrate (1.313 min), Phenol (2.596 min), Isoproturon (3.403 min), Naphthalene (4.961 min), 1,2,3-Trichlorobenzene (5.534 min), Phenanthrene (8.355 min), 4.4'-DDT (18.561 min)
REPETITIONS
- Number of determinations: Eight repetitions in total, consisting of 4 injections per run over two runs.
EVALUATION
- Calculation of capacity factors k': The adsorption coefficient (KOC) is deduced from the capacity factor (k’) using a calibration plot of log k’ versus log KOC of the selected reference compounds. k' = (tR - t0)/t0. tR = HPLC retention time of test or reference item (minutes), t0 = HPLC dead time (minutes)
- Calculation of retention times: The reference mix was injected two times before and two times after the test item sample. The retention times were of these injections were measured directly.
- Determination of the log Koc value: The partition coefficient of the test item was obtained by interpolation from the calibration graph, using the calculated capacity factor. - Key result
- Type:
- log Koc
- Remarks:
- Mean value of Sample # 1 and # 2
- Value:
- <= 2.24 dimensionless
- pH:
- 7.03
- Temp.:
- 25 °C
- Remarks on result:
- other: Mean value
- Remarks:
- Mean of two runs
- Sample No.:
- #1
- Type:
- log Koc
- Value:
- <= 2.26 dimensionless
- pH:
- 7.03
- Temp.:
- 25 °C
- Remarks on result:
- other: Mean value
- Remarks:
- Mean value of four injections of test item.
- Sample No.:
- #2
- Type:
- log Koc
- Value:
- <= 2.21 dimensionless
- pH:
- 7.03
- Temp.:
- 25 °C
- Remarks on result:
- other: Mean value
- Remarks:
- Mean value of four injections of test item.
- Details on results (HPLC method):
- - Retention times of reference substances used for calibration:
See any other information on results incl. tables
- Details of fitted regression line (log k' vs. log Koc):
See any other information on results incl. tables
- Graph of regression line attached
See attached background material.
- Average retention data for test substance:
See any other information on results incl. tables - Validity criteria fulfilled:
- yes
- Remarks:
- The log Koc of two measurements were made under identical conditions, using the same set of reference items and fell within a range of ± 0.25 log units. The quality criteria requirements of OECD guideline 121 were fulfilled.
- Conclusions:
- The test item was determined to have a mean adsorption/desorption coefficient (Log Koc) of 3.36 at a mean temperature of 25 ± 1.0 °C and pH 7.03.
- Executive summary:
EU Method C.19. – The estimated Adsorption Coefficient (Koc) of the test item was determined using a procedure designed to be compatible with Method C.19., Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC), of Commission Regulation (EC) No 440/2008 of 30 May 2008.
Analysis was performed using a HPLC equipped with an analytical column packed with a commercially available cyanopropyl solid phase containing lipophilic and polar moieties. A moderately polar stationary phase based on a silica matrix was used (EC 150/4.6 Nucleodur 100-5 CN-RP 150 x 4.6 mm; 5 µm). A mobile phase of 55 % methanol to 45 % 0.01 M phosphate buffer (pH 7.03) was used and the column temperature was 25 °C ± 1 °C. The log Koc was measured in duplicate under identical conditions and using the same set of reference items. Both measurements fell within a range of ± 0.25 log units.
The estimated Adsorption Coefficient (Log Koc) of the test item was determined to be: < 2.24 ± 0.05 at pH 7.03 and 25 °C ± 1 °C
Reference
Data Evaluation:
Calculation of log k’: The corresponding logarithms of the capacity factors, log k’, were calculated from the retention times and the dead time.
Calibration Graph: A correlation graph of log k’ versus log Koc was plotted.
Sample Results: The partition coefficient of the test item was obtained by interpolation from the calibration graph, using the calculated capacity factor.
Table 3: Retention time and log Koc of test item (mean of two runs)
|
Retention Time [min] |
Mean retention time [min] |
Mean retention time of two runs [min] |
Absolute deviation [min] |
Log Koc |
Mean log Koc |
Mean log Koc of two runs |
Absolute deviation of log Koc |
First run – Injection 1 (Peak Start) |
1.475 |
1.473 |
1.47 |
0.01 |
< 1.32* |
< 1.32* |
< 1.32* |
not applicable |
First run – Injection 2 (Peak Start) |
1.461 |
< 1.32* |
||||||
First run – Injection 3 (Peak Start) |
1.463 |
< 1.32* |
||||||
First run – Injection 4 (Peak Start) |
1.491 |
< 1.32* |
||||||
Second run – Injection 1 (Peak Start) |
1.446 |
1.460 |
< 1.32* |
< 1.32* |
||||
Second run – Injection 2 (Peak Start) |
1.491 |
< 1.32* |
||||||
Second run – Injection 3 (Peak Start) |
1.432 |
< 1.32* |
||||||
Second run – Injection 4 (Peak Start) |
1.469 |
< 1.32* |
||||||
First run – Injection 1 (Peak End) |
3.850 |
3.838 |
3.79 |
0.10 |
2.27 |
2.26 |
2.24 |
0.05 |
First run – Injection 2 (Peak End) |
3.844 |
2.27 |
||||||
First run – Injection 3 (Peak End) |
3.768 |
2.21 |
||||||
First run – Injection 4 (Peak End) |
3.891 |
2.30 |
||||||
Second run – Injection 1 (Peak End) |
3.753 |
3.734 |
2.23 |
2.21 |
||||
Second run – Injection 2 (Peak End) |
3.731 |
2.21 |
||||||
Second run – Injection 3 (Peak End) |
3.704 |
2.19 |
||||||
Second run – Injection 4 (Peak End) |
3.749 |
2.22 |
Table 4: Calibration parameter obtained from first run
|
Slope |
|
Intercept |
Log k‘ = |
0.255252 |
× log Koc |
- 0.296923 |
R = |
0.9967 |
Table 5: Calibration parameter obtained from second run
|
Slope |
|
Intercept |
Log k‘ = |
0.253177 |
× log Koc |
- 0.295251 |
R = |
0.9966 |
Table 6: Values for determination of log Koc, dead time and calibration graph obtained from 1st run
Name |
Log KOCnominal |
Retention Time [min] |
Mean retention time [min] |
SD [min] |
log k’ |
Log KOCdetermined |
Mean log KOC |
SD log KOC |
Comment |
Test item (peak start) |
- |
1.475 |
1.473 |
0.012 |
-0.930 |
< 1.32** |
< 1.32** |
not applicable |
|
1.461 |
-0.971 |
< 1.32** |
|||||||
1.463 |
-0.965 |
< 1.32** |
|||||||
1.491 |
-0.888 |
< 1.32** |
|||||||
Test item (peak end) |
- |
3.850 |
3.838 |
0.044 |
0.283 |
2.27 |
2.26 |
0.04 |
|
3.844 |
0.282 |
2.27 |
|||||||
3.768 |
0.268 |
2.21 |
|||||||
3.891 |
0.290 |
2.30 |
|||||||
Sodium nitrate* |
- |
1.322 |
1.320 |
0.001 |
- |
- |
- |
- |
Dead time |
1.320 |
|||||||||
1.319 |
|||||||||
1.320 |
|||||||||
Phenol |
1.32 |
2.614 |
2.612 |
0.002 |
-0.009 |
1.13 |
1.13 |
0.00 |
Reference item |
2.612 |
-0.009 |
1.13 |
|||||||
2.612 |
-0.009 |
1.13 |
|||||||
2.608 |
-0.011 |
1.12 |
|||||||
Isoproturon |
1.86 |
3.435 |
3.432 |
0.004 |
0.205 |
1.97 |
1.97 |
0.01 |
Reference item |
3.432 |
0.204 |
1.96 |
|||||||
3.434 |
0.205 |
1.97 |
|||||||
3.425 |
0.203 |
1.96 |
|||||||
Naphthalene |
2.75 |
5.037 |
5.024 |
0.013 |
0.450 |
2.93 |
2.92 |
0.01 |
Reference item |
5.030 |
0.449 |
2.92 |
|||||||
5.027 |
0.448 |
2.92 |
|||||||
5.003 |
0.446 |
2.91 |
|||||||
1,2,3-Trichlorobenzene |
3.16 |
5.629 |
5.614 |
0.016 |
0.514 |
3.18 |
3.17 |
0.01 |
Reference item |
5.622 |
0.513 |
3.17 |
|||||||
5.615 |
0.512 |
3.17 |
|||||||
5.588 |
0.510 |
3.16 |
|||||||
Phenanthrene |
4.09 |
8.539 |
8.510 |
0.028 |
0.738 |
4.05 |
4.05 |
0.01 |
Reference item |
8.524 |
0.737 |
4.05 |
|||||||
8.510 |
0.736 |
4.05 |
|||||||
8.465 |
0.733 |
4.03 |
|||||||
4.4'-DDT |
5.63 |
19.157 |
19.068 |
0.088 |
1.131 |
5.59 |
5.58 |
0.01 |
Reference item |
19.134 |
1.130 |
5.59 |
|||||||
19.047 |
1.128 |
5.58 |
|||||||
18.932 |
1.125 |
5.57 |
*used for determination of the dead time; RT = retention time; SD = standard deviation
**below determination limit of the method (log Koc = 1.5 according to OECD 121 and EC method C.19) and below the lowest used reference standard (log Koc of the lowest reference standard phenol is 1.32)
Table 7: Values for determination of log Koc, dead time and calibration graph obtained from 2nd run
Name |
Log KOCnominal |
Retention Time [min] |
Mean retention time [min] |
SD [min] |
log k’ |
Log KOCdetermined |
Mean log KOC |
SD log KOC |
Comment |
Test item (peak start) |
- |
1.446 |
1.460 |
0.026 |
-0.994 |
< 1.32** |
< 1.32** |
not applicable |
- |
1.491 |
-0.868 |
< 1.32** |
|||||||
1.432 |
-1.043 |
< 1.32** |
|||||||
1.469 |
-0.925 |
< 1.32** |
|||||||
Test item (peak end) |
- |
3.753 |
3.734 |
0.022 |
0.269 |
2.23 |
2.21 |
0.02 |
|
3.731 |
0.265 |
2.21 |
|||||||
3.704 |
0.260 |
2.19 |
|||||||
3.749 |
0.268 |
2.22 |
|||||||
Sodium nitrate* |
- |
1.316 |
1.313 |
0.003 |
- |
- |
- |
- |
Dead time |
1.315 |
|||||||||
1.313 |
|||||||||
1.309 |
|||||||||
Phenol |
1.32 |
2.602 |
2.596 |
0.007 |
-0.008 |
1.13 |
1.12 |
0.01 |
Reference item |
2.602 |
-0.008 |
1.13 |
|||||||
2.591 |
-0.012 |
1.12 |
|||||||
2.588 |
-0.013 |
1.11 |
|||||||
Isoproturon |
1.86 |
3.414 |
3.403 |
0.007 |
0.204 |
1.97 |
1.96 |
0.01 |
Reference item |
3.414 |
0.204 |
1.97 |
|||||||
3.394 |
0.200 |
1.96 |
|||||||
3.389 |
0.199 |
1.95 |
|||||||
Naphthalene |
2.75 |
4.987 |
4.961 |
0.026 |
0.447 |
2.93 |
2.92 |
0.01 |
Reference item |
4.980 |
0.446 |
2.93 |
|||||||
4.943 |
0.442 |
2.91 |
|||||||
4.934 |
0.441 |
2.91 |
|||||||
1,2,3-Trichlorobenzene |
3.16 |
5.567 |
5.534 |
0.034 |
0.511 |
3.18 |
3.17 |
0.01 |
Reference item |
5.559 |
0.510 |
3.18 |
|||||||
5.511 |
0.505 |
3.16 |
|||||||
5.499 |
0.504 |
3.16 |
|||||||
Phenanthrene |
4.09 |
8.421 |
8.355 |
0.063 |
0.733 |
4.06 |
4.05 |
0.01 |
Reference item |
8.395 |
0.732 |
4.06 |
|||||||
8.314 |
0.727 |
4.04 |
|||||||
8.289 |
0.725 |
4.03 |
|||||||
4.4'-DDT |
5.63 |
18.767 |
18.561 |
0.199 |
1.124 |
5.61 |
5.59 |
0.02 |
Reference item |
18.690 |
1.122 |
5.60 |
|||||||
18.434 |
1.115 |
5.57 |
|||||||
18.351 |
1.113 |
5.56 |
*used for determination of the dead time; RT = retention time; SD = standard deviation
**below determination limit of the method (log Koc = 1.5 according to OECD 121 and EC method C.19) and below the lowest used reference standard (log Koc of the lowest reference standard phenol is 1.32)
Description of key information
Adsorption coefficient: log KOC < 2.24 ± 0.05 at pH 7.03 and 25 °C ± 1 °C; EU Method C.19.; C Bär (2017)
Key value for chemical safety assessment
- Koc at 20 °C:
- 2.24
Additional information
EU Method C.19. – The estimated Adsorption Coefficient (Koc) of the test item was determined using a procedure designed to be compatible with Method C.19., Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC), of Commission Regulation (EC) No 440/2008 of 30 May 2008.
Analysis was performed using a HPLC equipped with an analytical column packed with a commercially available cyanopropyl solid phase containing lipophilic and polar moieties. A moderately polar stationary phase based on a silica matrix was used (EC 150/4.6 Nucleodur 100-5 CN-RP 150 x 4.6 mm; 5 µm). A mobile phase of 55 % methanol to 45 % 0.01 M phosphate buffer (pH 7.03) was used and the column temperature was 25 °C ± 1 °C. The log Koc was measured in duplicate under identical conditions and using the same set of reference items. Both measurements fell within a range of ± 0.25 log units.
The estimated Adsorption Coefficient (Log Koc) of the test item was determined to be: < 2.24 ± 0.05 at pH 7.03 and 25 °C ± 1 °C
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