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EC number: 243-325-5 | CAS number: 19800-42-1
- 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
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2016-10-18 to 2016-10-19
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
Materials and methods
Test guidelineopen allclose all
- 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
- 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))
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC estimation method
- Media:
- soil/sewage sludge
Test material
- Reference substance name:
- 4-[[2-methoxy-4-[(4-nitrophenyl)azo]phenyl]azo]phenol
- EC Number:
- 243-325-5
- EC Name:
- 4-[[2-methoxy-4-[(4-nitrophenyl)azo]phenyl]azo]phenol
- Cas Number:
- 19800-42-1
- Molecular formula:
- C19H15N5O4
- IUPAC Name:
- 4-[[2-methoxy-4-[(4-nitrophenyl)azo]phenyl]azo]phenol
- Test material form:
- solid: particulate/powder
- Remarks:
- Dark brown
Constituent 1
- Radiolabelling:
- no
Study design
- Test temperature:
- The column temperature during the study was monitored every 2 minutes by a data logger. A mean value of 21.1 °C at pH 5.5 and 20.8 at pH 7.5 was obtained for the temperature during the course of the study.
HPLC method
- Details on study design: HPLC method:
- TEST SYSTEM Analytical HPLC-column (based on silica matrix), coupled to DAD, packed with a cyanopropyl solid phase containing non-polar and polar moieties. Methanol : KH2PO4 buffer (pH 7.5) (70 :30 v/v) and Methanol : KH2PO4 buffer (pH 5.5) (70 :30 v/v) were used as mobile phase.
Reasons for the selection The selection of the test system is based on the guidelines. HPLC coupled to DAD is a useful method for estimation of the adsorption coefficient KOC. The KOC indicates the binding capacity of the test item on soil or sewage sludge and allows comparing the adsorption behaviour of different chemicals. The test item and reference items will be detected by DAD.
Analytical system Autosampler: Acquity UPLC, WATERS
Binary Solvent Manager: Acquity UPLC, WATERS
Column Manager: Acquity UPLC, WATERS
DAD-Detector: ACQUITY UPLC Photodiode Array Detector, WATERS
Software: Empower 2 (Build No: 2154), WATERS
Column YMC-Pack Cyano / S-5 µm / 12 nm, 250 x 4.0 mm, batch: 13303, YMC EUROPE GMBH
Mobile phase 1. Methanol : KH2PO4 buffer (pH 5.5) (70 : 30 v/v)
2. Methanol : KH2PO4 buffer (pH 7.5) (70 : 30 v/v)
The study was performed under two different pH conditions. Based on calculation with chemicalize.org the test item is ionisised > 10% in the relevant pH range from 5.5 to 7.5.
Additional equipment Data logger/thermometer TESTO 175-T3
Analytical balances, SARTORIUS
Top pan balance, KERN
Positive displacement pipettes, Microman, GILSON
Piston stroke pipettes, Finnpipette, THERMO SCIENTIFIC
pH meter, Multi 350i, WTW
Laboratory glassware
Reagents HPLC water, for HPLC, batch 16H184002, VWR
Methanol, gradient grade, batch 16G224004, VWR
Potassium dihydrogenphosphate (KH2PO4), 99.9%, batch 15H200005, VWR
Sodium phosphate dibasic dihydrate (Na2HPO4 * 2H2O), ≥ 98 %, batch BCP4525V, FLUKA
Sodium hydroxide, > 97%, batch: 16B290018, VWR
Phosphoric acid, ≥ 85 %, batch 235229239, ROTH
3-Nitrobenzamide, 98%, batch 53297LJ, ALDRICH
Endosulfan-diol, 99.9%, batch SZBD302XV, SIGMA-ALDRICH
Column temperature 20 - 25 ± 1 °C
Flow rate 0.7 mL/min
Injection volume 10 µL
Temperature monitoring Data logger using 2 minutes interval
System suitability The following capacity factors k’ were reached:
log k’ > 0 for log KOC = 3.02 (Endosulfan-diol) and
by using methanol : HPLC water (55 : 45) as mobile phase.
Software The data presented in the tables were computer-generated and rounded for presentation. Thus manual calculation of results based on the data in this report may yield minor deviations from these figures.
Calculations were carried out using the software:
• Microsoft® Office Excel, MICROSOFT CORPORATION
• GraphPadPrism, GRAPHPAD SOFTWARE, INC
Batch equilibrium or other method
- Analytical monitoring:
- not required
- Details on sampling:
- TEST ITEM Disperse Orange 29
Stock solution 100 mg/L in methanol
Test concentration 10 mg/L
Dilution With methanol and phosphate buffer 5.5 and methanol and phosphate buffer 7.5, respectively
Replicates Single (three injections)
Detection With DAD
Wavelength Detected range: 210nm – 500nm
Data evaluated at 418 nm at pH 5.5 and 415 nm at pH 7.5
REFERENCE ITEMS NaNO3 was used for determination of dead time of the test system. Eight reference items were analysed as follows.
Stock solutions 100 mg/L in HPLC water for NaNO3
100 mg/L for the others in methanol
Test concentration 5 mg/L
Dilution With methanol and phosphate buffer 5.5 and methanol and phosphate buffer 7.5, respectively
Replicates Sodium nitrate (three injections)
Reference items, single with one injection before and one after the test item
Results and discussion
Adsorption coefficientopen allclose all
- Key result
- Type:
- log Koc
- Value:
- ca. 5.65 dimensionless
- pH:
- 5.5
- Temp.:
- 21.1 °C
- Matrix:
- soil
- Key result
- Type:
- log Koc
- Value:
- ca. 5.93 dimensionless
- pH:
- 5.5
- Temp.:
- 21.1 °C
- Matrix:
- sewage sludge
- Key result
- Type:
- log Koc
- Value:
- ca. 3.52 dimensionless
- pH:
- 7.5
- Temp.:
- 20.8 °C
- Matrix:
- soil
- Key result
- Type:
- log Koc
- Value:
- ca. 3.51 dimensionless
- pH:
- 7.5
- Temp.:
- 20.8 °C
- Matrix:
- sewage sludge
Results: HPLC method
- Details on results (HPLC method):
- Temperature
The column temperature during the study was monitored every 2 min. by a data logger. Details are given in the table below.
Temperature Range
Determination at pH 5.5 Determination at pH 7.5
Min. Temperature 20.1 °C 20.2 °C
Max. Temperature 23.1 °C 22.0 °C
Mean Value 21.1 °C 20.8 °C
Dead Time of the HPLC-System
HPLC dead time t0 was determined by threefold injection of a solution of 5 mg/L sodium nitrate (table below).
Dead Time of the HPLC-System
Serial No. Determination at pH 5.5 Determination at pH 7.5
t0 t0
[min] [min]
1 2.218 1.969
2 2.236 1.966
3 2.243 1.969
Mean ± SD 2.23 +/- 0.01 1.968 +/- 0.002
SD = Standard deviation
Calibration Data
Determination at pH 5.5
Retention time data of the reference items used for calibration of soil and sewage sludge at pH 5.5 are given in the table below.
Capacity Factors (k’) of the Reference Items for Soil and Sewage Sludge at pH 5.5
Reference Item log KOC. soil log KOC. sewage sludge 1st Calibration 2nd Calibration
tR1 [min] k' log k' tR2 [min] k' log k'
4-Nitrobenzamide 1.93 1.52 3.879 0.738 -0.132 0.740 -0.131 1.93
Monuron 1.99 1.46 4.053 0.816 -0.0885 0.818 -0.0871 1.99
Aniline 2.07 1.74 3.747 0.679 -0.168 0.685 -0.164 2.07
Linuron 2.59 2.43 4.863 1.18 0.0713 1.18 0.0711 2.59
Phenylbenzoate 2.87 3.26 4.793 1.15 0.0596 1.14 0.0564 2.87
Fenthion 3.31 3.75 6.070 1.72 0.235 1.70 0.230 3.31
Phenanthrene 4.09 4.35 6.066 1.72 0.235 1.69 0.228 4.09
4.4-DDT 5.63 - 8.323 2.73 0.436 2.70 0.431 5.63
tR1 = Retention time 1. Injection; tR2 = Retention time 2. Injection
k’ = Capacity factor; KOC = Adsorption coefficient
The corresponding calibration data for the corresponding calibration lines at pH 5.5 are summarized in the table below. The calibration data were obtained from the regression line of the graph log k’ vs. log KOC.
Calibration Data of the Reference Items for Soil and Sewage Sludge at pH 5.5
Soil Sewage Sludge
1st Calibration 2nd Calibration 1st Calibration 2nd Calibration
slope 5.761 5.861 6.545 6.682
intercept 2.593 2.595 2.446 2.45
r2 0.904 0.9055 0.8849 0.882
r 0.9508 0.9515 0.9407 0.9391
R = Correlation Coefficient; r2 = Coefficient of Determination
Determination at pH 7.5
Retention time data of the reference items used for calibration of soil and sewage sludge at pH 7.5 are given in the table below.
Capacity Factors (k’) of the Reference Items for Soil and Sewage Sludge at pH 7.5
Reference Item log KOC. soil log KOC. sewage sludge 1st Calibration 2nd Calibration
tR1 [min] k' log k' tR2 [min] k' log k'
4-Nitrobenzamide 1.93 1.52 3.860 0.961 -0.0171 3.866 0.964 -0.0157
Monuron 1.99 1.46 4.037 1.05 0.0217 4.041 1.05 0.0226
Aniline 2.07 1.74 3.741 0.901 -0.0453 3.738 0.899 -0.0461
Linuron 2.59 2.43 4.830 1.45 0.163 4.816 1.45 0.161
Phenylbenzoate 2.87 3.26 4.797 1.44 0.158 4.786 1.43 0.156
Fenthion 3.31 3.75 6.022 2.06 0.314 6.016 2.06 0.313
Phenanthrene 4.09 4.35 6.019 2.06 0.314 6.064 2.08 0.318
4.4-DDT 5.63 - 8.219 3.18 0.502 8.235 3.18 0.503
tR1 = Retention time 1. Injection; tR2 = Retention time 2. Injection
k’ = Capacity factor; KOC = Adsorption coefficient
The corresponding calibration data for the corresponding calibration lines at pH 7.5 are summarized in the table below. The calibration data were obtained from the regression line of the graph log k’ vs. log KOC.
Calibration Data of the Reference Items for Soil and Sewage Sludge at pH 7.5
Soil ewage Sludge
1st Calibration 2nd Calibration 1st Calibration 2nd Calibration
slope 6.380 6.374 7.328 7.320
intercept 1.935 1.935 1.693 1.694
r2 0.9112 0.9138 0.8927 0.8944
r 0.9546 0.9559 0.9448 0.9457
R = Correlation Coefficient; r2 = Coefficient of Determination
Results of Test Item Analysis at pH 5.5
The table below contains the retention time data and calculated log k’ values for Disperse Orange 29 at pH 5.5. Two individual log KOC values for the test item were derived under consideration of the first and second calibration. Finally, a mean value was calculated from these individual log KOC value for soil and for sewage sludge.
Individual log KOC values of 5.62 ± 0.37 (95 % CI 4.71 to 6.54) and 5.68 ± 0.38 (95 % CI 4.76 to 6.60) were obtained with both calibrations for the soil and log KOC values of 5.89 ± 0.55 (95 % CI 4.48 to 7.30) and 5.97 ± 0.57 (95 % CI 4.51 to 7.42) for the sewage sludge. The individual values did not differ more than ± 0.25 log KOC values. Based on these data a mean value of 5.65 was derived for soil and 5.93 for sewage sludge. Since the mean retention time for the test item was 9.73 min at pH 5.5, these values are extrapolated because the retention time of the test item was higher than that of the reference item with the highest log KOC.
Retention Times, Capacity Factors (k’) and Adsorption Coefficient (log KOC) of Disperse Orange 29 for Soil and Sewage Sludge at pH 5.5
log KOC. soil log KOC. sewage sludge
tR [min] k’ log k’ 95 % CI 95 % CI
1st Calibration 2nd Calibration 1st Calibration 2nd Calibration
9.698 3.34 0.524 5.62 ± 0.37 5.68 ± 0.38 5.89 ± 0.55 5.97 ± 0.57
9.744 3.36 0.527 4.71 to 6.54 4.76 to 6.60 4.48 to 7.30 4.51 to 7.42
9.746 3.37 0.527
Mean 9.73 3.36 0.526 5.65 5.93
tR = Retention time; SD = Standard deviation; CI = Confidence Interval
Results of Test Item Analysis at pH 7.5
The table below contains the retention time data and calculated log k’ values for Disperse Orange 29 at pH 7.5. Two individual log KOC values for the test item were derived under consideration of the first and second calibration. Finally, a mean value was calculated from these individual log KOC value for soil and for sewage sludge.
Individual log KOC values of 3.52 ± 0.16 (95 % CI 3.14 to 3.90) and 3.52 ± 0.15 (95 % CI 3.14 to 3.89) were obtained with both calibrations for the soil and log KOC values of 3.51 ± 0.21 (95 % CI 2.98 to 4.04) for the sewage sludge. The individual values did not differ more than ± 0.25 log KOC values. Based on these data a mean value of 3.52 was derived for soil and 3.51 for sewage sludge.
Retention Times, Capacity Factors (k’) and Adsorption Coefficient (log KOC) of Disperse Orange 29 for Soil and Sewage Sludge at pH 7.5
log KOC. soil log KOC. sewage sludge
tR [min] k’ log k’ 95 % CI 95 % CI
1st Calibration 2nd Calibration 1st Calibration 2nd Calibration
5.452 1.77 0.248 3.52 ± 0.16 3.52 ± 0.15 3.51 ± 0.21 3.51 ± 0.21
5.435 1.76 0.246 3.14 to 3.90 3.14 to 3.89 2.98 to 4.04 2.98 to 4.04
5.470 1.78 0.250
Mean 5.45 1.77 0.248 3.52 3.51
tR = Retention time; SD = Standard deviation; CI = Confidence Interval
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Remarks:
- Calculated values for log KOC of the test item did not differ by more than 0.25 between injections. The variation in temperature was between ± 1 °C during the course of measurements. A signal-to-noise ratio > 3 was provided for all substances.
- Conclusions:
- The adsorption coefficient log Koc of the test substance was determined to be 5.65 for soil and 5.93 for sewage sludge at pH 5.5 (21.1 °C) and 3.52 for soil and 3.51 for sewage sludge at pH 7.5 (20.8 °C).
- Executive summary:
A study was conducted to determine the adsorption coefficient (Koc) of the test substance (94.8% purity) on soil and on sewage sludge using high performance liquid chromatography (HPLC) according to OECD Guideline 121 and EU Method C.19. Two pH values were used since the test substance is ionisable in the relevant pH range of 5.5 to 7.5. The temperature was controlled (21.1 °C for the buffer 5.5 and 20.8 °C for the buffer 7.5, mean value). A methanol : KH2PO4(pH 5.5) (70 : 30 v/v) and a methanol : KH2PO4 buffer (pH 7.5) (70 : 30 v/v) were used as mobile phases. A 10mg/L sample of the test substance was analysed threefold via HPLC on a cyanopropyl (CN-) column with DAD detection. Calibrations were performed using eight reference items for soil and seven reference items for sewage sludge with known log Koc values (given by the guidelines). The reference items were measured twice, once before and once after the measurement (double injection of one replicate) of the test item. Dead time of the HPLC-system was determined with sodium nitrate. Two individual log Koc values for soil and for sewage sludge were derived under consideration of the first and second calibration at each pH value. Finally, a mean value for soil and for sewage sludge was calculated from these individual log Koc values. The log Koc values were determined to be 5.65 for soil and 5.93 for sewage sludge at pH 5.5 (21.1 °C). Values at pH 7.5, extrapolated because the retention time of the test item was higher than that of the reference item with the highest log Koc, were equivalent to 3.52 for soil and 3.51 for sewage sludge (20.8 °C) (Landsberg, 2016).
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