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EC number: 813-811-7 | CAS number: 253265-97-3
- 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:
- 14 to 15 March 2019
- 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:
- January 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
- Qualifier:
- according to guideline
- Guideline:
- other: European Commission (EC), Technical Guidance Document on Risk Assessment Part III, Chapter 4.3: “Use of (Quantitative) Structure Activity Relationships ((Q)SARs) - Soil and Sediment Sorption
- Version / remarks:
- 2003
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC estimation method
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: JNJ-26144612-AAA (T002632), batch I18IB2522
- Expiration date of the lot/batch: 19 March 2020 (retest date)
- Purity test date: 17-10-2018
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: In refrigerator (2-8°C)
- Stability under test conditions: In course of Test Facility Study No. 520034 it was observed that the test item degraded quickly in water. The disappearance time 50% of the test item in aqueous surroundings was less than 1 hour. The HPLC method using soil-adsorption-reference data was, therefore, applied for the determination of the adsorption coefficient (Koc) of the test item and of its aqueous degradation product(s).
- Radiolabelling:
- no
- Test temperature:
- 35°C +- 1°C
- Details on study design: HPLC method:
- EQUIPMENT
- Apparatus: Acquity UPLC system (Waters, Milford, MA, USA)
- Type, material and dimension of analytical (guard) column: Acquity UPLC HSS Cyano, 100 mm ´ 2.1 mm i.d., dp = 1.8 µm (Waters)
- Detection system: Acquity UPLC TUV detector (Waters)
- UV detection: 210 nm
MOBILE PHASES
- Type: 55/45 (v/v) methanol/water
- Flow: 0.4 mL/min
- pH: neutral.
According to the guidelines, the determination of the Koc for test items 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. Therefore, the pKa values of the test item were calculated using the Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International San Francisco, CA, USA). Based on the calculations, the UPLC analysis was performed at neutral pH.
- Solutes for dissolving test and reference substances:
* Water: Tap water purified by a Milli-Q water purification system (Millipore, Bedford, MA, USA)
* Methanol: Biosolve, Valkenswaard, The Netherlands
* Acetonitrile: Biosolve.
PREPARATION OF TEST SOLUTIONS
Three studies were performed: one study to determine the adsorption coefficient of the test item (i.e. Test solution 2, stock and end solution in acetonitrile), one for the degradation product(s) (i.e. Test solution 3, stock solution in water) and one study to show that using acetonitrile as end solution did not affect the retention time. The study with Test solution 2 was repeated, as observed test-item related responses were too weak in the first experiments.
- Solution of the unretained compound:
A 5.0 g/L stock solution of formamide (99.2%, [75-12-7], Alfa Aesar, Karlsruhe, Germany) in methanol was used. The stock solution was diluted to obtain an end solution of 55/45 (v/v) methanol/water.
The formamide blank solution was 55/45 (v/v) methanol/water.
- Reference substance solutions:
Stock solutions of the reference substances at concentrations of approximately 1 g/L in methanol were used. The stock solutions were diluted to obtain an end solution of 55/45 (v/v) methanol/water.
The blank solution for the mixture of reference substances was 55/45 (v/v) methanol/water.
- Test solution 1:
A 1000 mg/L stock solution of the test item was prepared in acetonitrile. The stock solution was diluted to obtain an end solution of 55/45 (v/v) methanol/water. The final concentration of the test item solution was 10.0 mg/L.
The test item blank solution was 55/45 (v/v) methanol/water.
- Test solution 2:
A 1000 mg/L stock solution of the test item was prepared in acetonitrile. The stock solution was diluted with acetonitrile. The final concentration of the test item solution was 50.0 mg/L.
The test item blank solution was acetonitrile.
- Test solution 3:
A 1000 mg/L stock solution of the test item was prepared in water. In order to dissolve the test item the stock solution was ultrasonicated for 10 minutes. The stock solution was diluted to obtain an end solution of 55/45 (v/v) methanol/water. The final concentration of the test item solution was 10.0 mg/L.
The test item blank solution was 55/45 (v/v) methanol/water.
REFERENCE SUBSTANCES
- Identity:
Reference substance Purity CAS number Supplier log Koc#
Acetanilide > 99.9% 103-84-4 Sigma-Aldrich 1.26
Monuron 99.9% 150-68-5 Sigma-Aldrich 1.99
2,5-Dichloroaniline 99.9% 95-82-9 Merck 2.55
Naphthalene 100% 91-20-3 Acros Organics 2.75
Benzoic acid phenylester > 99.9% 93-99-2 Sigma-Aldrich 2.87
Fenthion 98.6% 55-38-9 Sigma-Aldrich 3.31
Phenanthrene 98.5% 85-01-8 Acros Organics 4.09
4,4’-DDT 98.7% 50-29-3 Sigma-Aldrich 5.63
DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: 1 µL (test solution 2), 5 µL (test solution 1 and 3)
- Quantity of reference substances:
- Intervals of calibration:
REPETITIONS
- Number of determinations: The reference substance and test item solutions were injected in duplicate. Blank solutions were analysed by single injection.
EVALUATION
- Calculation of capacity factors k':
k' = (tr - t0) / t0
where tr = retention time of test item or reference substance
t0 = UPLC dead time
- Determination of the log Koc value:
log k' = a log Koc + b
where a = slope
b = intercept - Key result
- Type:
- log Koc
- Value:
- < 1.26 dimensionless
- pH:
- 7
- Remarks on result:
- other: test item
- Key result
- Type:
- log Koc
- Value:
- < 1.26 dimensionless
- pH:
- 7
- Remarks on result:
- other: aqueous degradation product
- Key result
- Type:
- Koc
- Value:
- < 18
- pH:
- 7
- Remarks on result:
- other: test item
- Key result
- Type:
- Koc
- Value:
- < 18
- pH:
- 7
- Remarks on result:
- other: aqueous degradation product
- Details on results (HPLC method):
- - Retention times of reference substances used for calibration:
Substance tr,1 [min] tr,2 [min] log Koc
Acetanilide 0.934 0.934 1.26
Monuron 1.125 1.124 1.99
2,5-Dichloroaniline 1.255 1.258 2.55
Naphthalene 1.440 1.444 2.75
Benzoic acid phenylester 1.677 1.671 2.87
Fenthion 2.173 2.172 3.31
Phenanthrene 2.384 2.378 4.09
4,4’-DDT 5.362 5.399 5.63
- Details of fitted regression line (log k' vs. log Koc):
* Test solution 1 and 3:
In the chromatogram of Test solution 1, one major peak and one small test item peak were observed. In the chromatogram of Test solution 3, one test item peak was observed. As the retention times of Test solution 1– peak 1 and the signal in Test solution 3 agreed, the first peak in Test solution 1 was considered the degradation product of the test item.
The equation of the regression line was: log k’ = 0.307 ´ log Koc – 0.862 (r = 0.98, n = 16).
* Test solution 2:
In the chromatogram of the test solution, one test item peak was observed. As the retention times of Test solution 1– peak 2 and the signal in Test solution 2 agreed, the second peak in Test solution 1 was considered the test item.
The equation of the regression line was: log k’ = 0.305 ´ log Koc – 0.857 (r = 0.98, n = 16).
- Average retention data for test substance:
Substances tr,1 [min] tr,2 [min] mean tr (n=2) log Koc Koc Area %
Test solution 1– peak 1 0.723 0.729 0.726 < 1.26 < 1.8E1 97
Test solution 1– peak 2 0.861 0.862 0.862 < 1.26 < 1.8 E1 3.1
Test solution 3 0.737 0.740 0.739 < 1.26 < 1.8E1 100
Test solution 2– peak 1 0.852 0.855 0.854 < 1.26 < 1.8E1 - Validity criteria fulfilled:
- yes
- Conclusions:
- The HPLC method using soil-adsorption-reference data was applied for the determination of the adsorption coefficient (Koc) of JNJ 26144612-AAA (T002632) and of its aqueous degradation product. No pKa values for acidic and basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated. The log Koc and Koc values of both the test item and its aqueous degradation product at neutral pH were < 1.26 (Koc < 1.8 E1).
Reference
Description of key information
Key value for chemical safety assessment
Additional information
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