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EC number: 265-449-9 | CAS number: 65113-55-5
- 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:
- From 23-03-2023 to 30-03-2023
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- 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))
- 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))
- GLP compliance:
- yes
- Type of method:
- HPLC estimation method
- Test temperature:
- 20 to 25 ± 1 °C
- Details on study design: HPLC method:
- EQUIPMENT
- Apparatus: Analytical HPLC-column packed with a cyanopropyl stationary phase and coupled to a diode array detector (DAD).
- Type: HPLC AGILENT 1100 consisting of:
Auto sampler G1329A
Auto sampler thermostat G1330B
Pump G1312A
Degasser G1322A
Column oven G1316A
Detector G1315B
Software: OpenLab 2.2, AGILENT TECHNOLOGIES
Injection volume: 20 µL
Flow rate: 1.0 mL/min
Column temperature : 20 to 25 ± 1 °C
- Type, material and dimension of analytical (guard) column: HPLC-column: YMC Pack CN / S 5 µm, 250 x 4 mm, YMC EUROPE GMBH
- Detection system: Diode array detection (DAD)
MOBILE PHASES
- Type: Methanol : buffer (70 : 30 v/v) for pH 5.5 and (85 : 15 v/v) for pH 7.5 will be used as mobile phase. The test will be performed at buffered pH conditions of 5.5 and 7.5, respectively.
- Experiments with additives carried out on separate columns: no
- pH: The test was performed at buffered pH conditions of 5.5 and 7.5, respectively.
REFERENCE SUBSTANCES
- Identity: Sodium nitrate will be used for determination of void time. 3-Nitrobenzamide and Endosulfan-diol will be used for approval of the system suitability.
As reference items, the following chemicals acc. to the guidelines will be used:
Sodium nitrate 7631-99-4,
3-Nitrobenzamide 645-09-0
Endosulfan-diol 2157-19-9
Acetanilide 103-84-4
Atrazine 1912-24-9
Monuron 150-68-5
Linuron 330-55-2
Fenthion 55-38-9
Phenanthrene 85-01-8
4,4’-DDT 50-29-3
DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: 10 mg/L
- Quantity of reference substances: 20 mg/L for Endosulfan diol, 10 mg/L the others
- Intervals of calibration: Determination of retention times tR of at least six reference items (one calibration before and one after test item injection
REPETITIONS
- Number of determinations: Determination of the retention time of the test item with two injections
EVALUATION
- Calculation of capacity factors k':
Calibration of the method will be done by determination retention times tR of the reference items (minimum of six items). Each reference item will be analysed separately once before and after the test item.
The retention time will be described by the capacity factor k’ given by the expression:
k'=(tR-t0)/t0 (1)
k’: capacity factor, tR: retention time, t0: void time
- Calculation of retention times:
Determination of the retention time of the test item with two injections
- Determination of the log Koc value:
By linear regression of the log KOC of the reference items against the log k’ of the reference items the equation for two calibration graphs will be obtained.
Two individual adsorption coefficients for the test item will be calculated by experimentally determining its capacity factor k´ and inserting k´ into the following equation (2) obtained from the first and second calibration graph:
logKOC=a∙logk+b (2)
a: slope of the calibration graph
b: y-intercept of calibration graph
Finally, a mean value will be calculated from these individual log KOC values. - Key result
- Sample No.:
- #1
- Type:
- log Koc
- Remarks:
- Log KOC soil
- Value:
- 10.6 - 10.61
- pH:
- 5.5
- Temp.:
- 22.7 °C
- Key result
- Sample No.:
- #2
- Type:
- log Koc
- Remarks:
- LOG KOC sewage sludge
- Value:
- 10.62 - 10.64
- pH:
- 5.5
- Temp.:
- 22.7 °C
- Key result
- Sample No.:
- #3
- Type:
- log Koc
- Remarks:
- log KOC soil
- Value:
- 47.44 - 47.9
- pH:
- 7.5
- Temp.:
- 22.5 °C
- Key result
- Sample No.:
- #4
- Type:
- log Koc
- Remarks:
- log Koc sewage sludge
- Value:
- 55.16 - 55.9
- pH:
- 7.5
- Temp.:
- 22.5 °C
- Details on results (HPLC method):
- - Retention times of reference substances used for calibration: see below
- Details of fitted regression line (log k' vs. log Koc): see below
- Graph of regression line attached : see attached document
- Average retention data for test substance: see below - pH 5.5
- pH : 7.5
- pH = 5.5
- pH = 7.5
- pH = 5.5
- pH= 7.5
- Validity criteria fulfilled:
- yes
- Remarks:
- Sensitivity : fulfilled Repeatability fulfilled for pH = 5.5, not fulfilled for pH 7.5 (this was deemed acceptable as the corresponding values were highly extrapolated) System suitability : fulfilled Temperature : fulfilled
- Conclusions:
- The adsorption coefficients (log KOC) of the test item were determined for pH 5.5 at a mean temperature of 22.7 °C to be 10.61 for soil as well as 10.63 for sewage sludge and for pH 7.5 at a mean temperature of 22.5 °C to be 47.67 for soil as well as 55.53 for sewage sludge, respectively. Because the test item eluted after the reference items with the highest log KOC value, the log KOC values of the test item were extrapolated from the calibration data.
- Executive summary:
The adsorption coefficient (KOC) for the test item (batch number: 924249) on soil and on sewage sludge using high performance liquid chromatography (HPLC) was estimated according to OECD Guideline 121 (2001) and Council Regulation (EC) No. 440/2008, Method C.19.
For each pH condition, pH 5.5 and 7.5, calibrations were performed using seven reference items for soil and six 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 (three injections of one replicate) and were detected by DAD. Sodium nitrate was used for the determination of the void time of the HPLC system coupled to DAD. For calibration data and detailed results please refer to section 7. Because the test item eluted after the reference item with the highest log KOC value, the values of the test item were extrapolated from the calibration data.
Two individual log KOC values for soil and for sewage sludge for each of the observed test item were derived under consideration of the first and second calibration.
The adsorption coefficients (log KOC) of the test item signals were determined for pH 5.5 (22.7 °C) to be for soil : 10.61 (mean value) and for sewage sludge: 10.63 (mean value)
The adsorption coefficients (log KOC) of the test item signals were determined for pH 7.5 (22.5 °C) to be for soil : 47.67 (mean value) and for sewage sludge: 55.53 (mean value)
Reference
Retention times of reference substances used for calibration:
Table 7: Calibration Data 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' | ||||
Acetanilide | 1.26 | 1.52 | 2.859 | 0.415 | -0.382 | 2.854 | 0.412 | -0.385 | |
Atrazine | 1.81 | 1.66 | 2.943 | 0.456 | -0.341 | 2.937 | 0.453 | -0.343 | |
Monuron | 1.99 | 1.46 | 3.027 | 0.498 | -0.303 | 3.022 | 0.496 | -0.305 | |
Linuron | 2.59 | 2.43 | 3.314 | 0.640 | -0.194 | 3.309 | 0.638 | -0.195 | |
Fenthion | 3.31 | 3.75 | 3.716 | 0.839 | -0.0762 | 3.710 | 0.836 | -0.0778 | |
Phenanthrene | 4.09 | 4.35 | 3.829 | 0.895 | -0.0482 | 3.823 | 0.892 | -0.0497 | |
4,4‘-DDT | 5.63 | - | 4.524 | 1.24 | 0.0930 | 4.523 | 1.24 | 0.0929 |
tR1 = Retention time 1. Injection,
tR2 = Retention time 2. Injection,
k’ = Capacity factor,
KOC = Adsorption coefficient
Table 12: Calibration Data 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 | k' | log k' | tR2 | k' | log k' | ||||
Acetanilide | 1.26 | 1.52 | 2.682 | 0.735 | -0.134 | 2.669 | 0.726 | -0.139 | |
Atrazine | 1.81 | 1.66 | 2.666 | 0.724 | -0.140 | 2.643 | 0.710 | -0.149 | |
Monuron | 1.99 | 1.46 | 2.732 | 0.767 | -0.115 | 2.718 | 0.758 | -0.120 | |
Linuron | 2.59 | 2.43 | 2.787 | 0.803 | -0.0954 | 2.774 | 0.794 | -0.100 | |
Fenthion | 3.31 | 3.75 | 2.877 | 0.861 | -0.0650 | 2.852 | 0.845 | -0.0733 | |
Phenanthrene | 4.09 | 4.35 | 2.937 | 0.900 | -0.0459 | 2.920 | 0.889 | -0.0512 | |
4,4‘-DDT1 | 5.63 | - | 2.926 | 0.893 | -0.0493 | 2.903 | 0.878 | -0.0566 |
tR1 = Retention time 1. Injection
tR2 = Retention time 2. Injection
k’ = Capacity factor
KOC = Adsorption coefficient
1) = Determined to be an outlier via F-test, not taken into account
Details of fitted regression line (log k' vs. log Koc)
The calculated slope, Y-intercept and correlation coefficient for the first and second calibration of the reference items for soil and sewage sludge are shown in Table 8. The correlation coefficient r for all calibrations was > 0.9
Table 8: Slope, Y-intercept and Correlation Coefficient of the Regression Lines for Soil and Sewage Sludge at pH 5.5
| Soil | Sewage Sludge | ||
| 1st Calibration | 2nd Calibration | 1st Calibration | 2nd Calibration |
slope | 8.485 | 8.449 | 8.556 | 8.522 |
intercept | 4.471 | 4.478 | 4.446 | 4.453 |
r2 | 0.9623 | 0.9626 | 0.9330 | 0.9317 |
r | 0.9810 | 0.9811 | 0.9659 | 0.9652 |
r = Correlation Coefficient
r2 = Coefficient
The calculated slope, Y-intercept and correlation coefficient for the first and second calibration of the reference items for soil and sewage sludge are shown in Table 13. The correlation coefficient r for all calibrations was > 0.9.
| Soil | Sewage Sludge | ||
| 1st Calibration | 2nd Calibration | 1st Calibration | 2nd Calibration |
slope | 26.87 | 26.50 | 31.59 | 31.04 |
intercept | 5.175 | 5.302 | 5.663 | 5.801 |
r2 | 0.9448 | 0.9302 | 0.9229 | 0.9023 |
r | 0.9720 | 0.9645 | 0.9607 | 0.9499 |
r = Correlation Coefficient
r2 = Coefficient
Average retention data for test substance
Table 9: Retention Times, Capacity Factors and Adsorption Coefficient of Test Item at pH 5.5
Test Item | tR | k’ | log k’ | log KOC. soil ± SD | log KOC. sewage sludge ± SD | ||
1st Calibration | 2nd Calibration | 1st Calibration | 2nd Calibration | ||||
12.637 | 5.25 | 0.720 | 10.61 ± 0.69 | 10.60 ± 0.68 | 10.64 ± 1.10 | 10.62 ± 1.11 | |
12.746 | 5.31 | 0.725 | |||||
12.804 | 5.34 | 0.727 | |||||
Mean | 12.729 | 5.30 | 0.724 | 10.61 | 10.63 |
tR = Retention time (corrected with the difference between the respective detectors)
KOC = Adsorption coefficient according to the guidelines
CI = Confidence Interval
Table 14: Retention Times, Capacity Factors and Adsorption Coefficient of Test Item at pH 7.5
Test Item | tR | k’ | log k’ | log KOC. soil ± SD | log KOC. sewage sludge ± SD | ||
1st Calibration | 2nd Calibration | 1st Calibration | 2nd Calibration | ||||
56.047 | 35.3 | 1.55 | 47.90 ± 5.49 | 47.44 ± 6.16 | 55.90 ± 7.71 | 55.16 ± 8.66 | |
63.775 | 40.3 | 1.60 | |||||
64.686 | 40.8 | 1.61 | |||||
Mean | 61.503 | 38.8 | 1.59 | 47.67 | 55.53 |
Description of key information
Selection of the Koc value to perform the CSA, determined according to OECD 121
Key value for chemical safety assessment
- Koc at 20 °C:
- 40 700 000 000
Additional information
The adsorption coefficient (KOC) of the test item on soil and on sewage sludge using high performance liquid chromatography (HPLC) was estimated according to OECD Guideline 121 at two pHs : 5.5 and 7.5.
For each pH condition, pH 5.5 and 7.5, calibrations were performed using seven reference items for soil and six 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 (three injections of one replicate) and were detected by DAD. Two individual log KOC values for soil and for sewage sludge for each of the observed test item were derived under consideration of the first and second calibration. Because the test item eluted after the reference item with the highest log KOC value, the values of the test item were extrapolated from the calibration data.
The adsorption coefficients (log KOC) of the test item signals were determined for pH 5.5 (22.7 °C) to be for soil: 10.61 and for sewage sludge:10.63
In the chemical safety report, the mean KOC value obtained for soil at pH 5.5, 4,07E10 , representing a worst case scenario, is used to determine the PEC.
Given the high calculated log Koc value, it indicates that the substance would adsorb rapidly to soil or sludge, showing little or no mobility (according to P.J. McCall et al., 1981)1 and therefore low to no presence in the aquatic compartment of the environment.
1 McCall P.J., Laskowski D.A., Swann R.L., and Dishburger H.J., (1981), “Measurement of sorption coefficients of organic chemicals and their use, in environmental fate analysis”, in Test Protocols for Environmental Fate and Movement of Toxicants. Proceedings of AOAC Symposium, AOAC, washington DC.
McCall classification scheme of mobility
Koc range | Class of mobility |
0 - 50 | Very high |
50 - 150 | High |
150 - 500 | Medium |
500 - 2000 | Low |
2000 - 5000 | Slightly |
> 5000 | Immobile |
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