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EC number: 267-744-8 | CAS number: 67914-60-7
- 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:
- 2016-06-09 to 2016-06-09
- Reliability:
- 1 (reliable without restriction)
- 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
- 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:
- 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”, 2003.
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC estimation method
- Media:
- other: HPLC column
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: I15FB3131
- Expiration date of the lot/batch: 11 June 2017
- Purity: 100% (based on assay base titration)
- Purity test date: 2015-09-04
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: At room temperature
- Radiolabelling:
- no
- Test temperature:
- column temperature 35°C ± 1°C
- Details on study design: HPLC method:
- EQUIPMENT:
- Instrument: Acquity UPLC system (Waters, Milford, MA, USA)
- Detector: Acquity UPLC PDA detector (Waters)
- Column: Acquity UPLC HSS Cyano, 100 mm 2.1 mm i.d., dp = 1.8 µm (Waters)
- Column temperature: 35°C +/-1°C
- Mobile phase: 55/45 (v/v) methanol/water
- Flow: 0.4 mL/min
- Injection volume: 5 µL
- UV detection: 210 nm
MOBILE PHASES
- Type: 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 55/45 (v/v) methanol/water.
- Solutes for dissolving test and reference substances:
* 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.
* 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 55/45 (v/V) methanol/water.
* Test solution: A 1000 mg/L stock solution of the test item was prepared in methanol. In order to dissolve the test item the stock solution was ultrasonicated for 5 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. In order to prevent any degradation, the time between dilution of the stock solution and UPLC analysis was kept as short as possible.
REFERENCE SUBSTANCES
- Identity: Acetanilide; Monuron; 2,5-Dichloroaniline; Naphthalene; Benzoic acid phenylester; Fenthion; Phenanthrene; 4,4’-DDT
DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: 10 mg/L
- Quantity of reference substances: 1 g/L
- Intervals of calibration: no data
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': from retention time of reference items, the test item, and the onsorbed chemical item.
- Calculation of retention times:
- Determination of the log Koc value: a correlation of log k' versus log Koc of the reference items is plotted using linear regression - the log k' value of the test item is then used to calculate its log Koc value. - Analytical monitoring:
- no
- Key result
- Type:
- Koc
- Value:
- 5.9 dimensionless
- pH:
- 7
- Remarks on result:
- other: extrapolated value
- Key result
- Type:
- log Koc
- Value:
- 0.77 dimensionless
- pH:
- 7
- Remarks on result:
- other: extrapolated results
- Details on results (HPLC method):
- - retention times (tr1 and tr2) of reference substances used for calibration:
*Formamide (t0) : tr1 = 0.670 min; tr2= 0.670 min
* Acetanilide : tr1 = 0.889 min; tr2= 0.885 min
* Monuron: tr1 = 1.101min;tr2= 1.097min
* 2,5-Dichloroaniline: tr1 = 1.266min;tr2= 1.265min
* Naphthalene: tr1 = 1.476min;tr2= 1.473min
* Benzoic acid phenylester:tr1 = 1.747min;tr2= 1.734min
* Fenthion:tr1 = 2.357min;tr2= 2.357min
* Phenanthrene: tr1 = 2.612min;tr2= 2.603min
* 4,4’-DDT:tr1 = 6.544min;tr2= 6.551min
- The equation of the regression line was: log k’ = 0.324 x log Koc – 0.822 (r = 0.98, n = 16)
- Mean retention time of test item: 0.85 min - Validity criteria fulfilled:
- yes
- Conclusions:
- The HPLC method using soil-adsorption-reference data (OECD 121) was applied for the determination of the adsorption coefficient (Koc) of the test item of JNJ-119379-AAA (T001141). The Koc and log Koc values of the test item were 5.9 and 0.77 respectively. The results of the test can be considered reliable without restriction.
Reference
The following pKa values in the logarithm range of 1 – 14 for acidic and basic groups in the molecular structure of the test item were calculated using the Perrin calculation method.
Calculated pKa values of the test item:
Phenol (Acidic): pKa 9.89
RARN(R1R2) (Basic): pKa 4.41
Based on the calculations, the UPLC analysis was performed at neutral pH.
Description of key information
Based on the results of the guideline study (Reingruber, 2016), it is concluded that the Koc and log Koc values of the test item, JNJ-119379-AAA (T001141) were 0.59 and 0.77 respectively. The results of this study are reliable without restriction.
Key value for chemical safety assessment
- Koc at 20 °C:
- 5.9
Additional information
[LogKoc: 0.77]
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