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EC number: 282-252-3 | CAS number: 84145-27-7
- 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:
- 2015-08-27 to 2015-08-27
- Reliability:
- 1 (reliable without restriction)
- 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
- 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 (incl. QA statement)
- Remarks:
- See study report
- Type of method:
- HPLC estimation method
- Media:
- other: HPLC column
- Specific details on test material used for the study:
- Test Material SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: Janssen Pharmaceutica N.V., I14KB4717
- Expiration date of the lot/batch: 25 November 2016 (retest date)
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: Room temperature
- Solubility and stability of the test substance in the solvent/vehicle: Analysis of test item in vehicle for concentration, stability, homogeneity was not performed, however preparation was performed with approved procedure and documented in detail. Homogeneity was visually inspected prior to use.
TREATMENT OF TEST MATERIAL PRIOR TO TESTING
- Treatment of test material prior to testing: Test preparation material was kept at room temperature no more than 4 hours before animals were dosed. Preparations were stirred on magnetic stirrer during dosing. - Radiolabelling:
- no
- Details on study design: HPLC method:
- EQUIPMENT
- Apparatus: Acquity UPLC system (Waters, Milford, MA, USA)
- Type: Acquity UPLC TUV detector (Waters)
- Column: Acquity UPLC HSS Cyano, 100 mm x 2.1 mm i.d., dp = 1.8 µm (Waters)
- Column temperature: 35°C
- Mobile phase: pH 7 55/45 (v/v) methanol/0.01 M phosphate buffer at pH 7.
- Flow: 0.4 ml/min
- Injection: volume 5 µl
- UV detection: 210 nm (same for test and reference item)
MOBILE PHASES
- Type: 55/45 (v/v) methanol/0.01 M phosphate buffer pH 7
- 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/0.01 M phosphate buffer pH 7.
The formamide blank solution was 55/45 (v/v) methanol/0.01 M phosphate buffer pH 7.
* 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/0.01 M phosphate buffer pH 7.
The blank solution for the mixture of reference substances was 55/45 (v/v) methanol/0.01 M phosphate buffer pH 7
* Test solution:
A 1000 mg/L stock solution of the test item was prepared in methanol. The stock solution was diluted to obtain an end solution of 55/45 (v/v) methanol/0.01 M phosphate buffer pH 7. The final concentration of the test item solution was 10.0 mg/L.
The test item blank solution was 55/45 (v/v) methanol/0.01 M phosphate buffer pH 7.
- REFERENCE SUBSTANCES:
Acetanilide; Atrazine; 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 in methanol
- Intervals of calibration: no data
REPETITIONS
- Number of determinations: 2 times (test item solution), 1 time (blank solution)
EVALUATION
- Calculation of capacity factors k': from retention time of reference items, the test item, and then on-sorbed chemical item
- 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 - Computational methods:
- The capacity factor (k') of each compound was calculated from its retention time. The log k’ values of the references substances were plotted against the known log Koc values. A linear regression program was used to calculate the calibration curve. Linear regression analysis was
performed using the least squares method. The coefficient of correlation (r) was calculated. The log Koc value for the test item was calculated by substituting its mean log k’ in the calibration curve. The value of log Koc obtained from duplicate measurements was within ± 0.25 log units - Key result
- Type:
- Koc
- Value:
- 1 500 dimensionless
- pH:
- 7
- Key result
- Type:
- log Koc
- Value:
- 3.19 dimensionless
- pH:
- 7
- Details on results (HPLC method):
- - Retention times (tr,1 and tr,2) of reference substances used for calibration:
* Formamide (t=0):
tr,1: 0.677 min; tr,2: 0.677 min
* Acetanilide:
tr,1: 0.891 min.; tr,2: 0.893 min.
* Atrazazine:
tr,1: 1.101 min.; tr,2: 1.103 min.
* Monuron:
tr,1: 1.243 min.; tr,2: 1.243 min.
* 2,5-Dichloroaniline:
tr,1: 1.467; tr,2: 1.467 min.
* Benzoic acid phenylester:
tr,1: 1.767 min; tr,2: 1.767 min.
* Fenthion:
tr,1: 2.366 min.; tr,2: 2.362 min.
* Phenanthrene:
tr,1: 2.632 min; tr,2: 2.629 min.
* 4,4'-DDT:
tr,1: 7.635 min; tr,2: 7.609 min.
- Details of fitted regression line (log k' vs. log Koc): log k’ = 0.341 x log Koc – 0.873 (r = 0.98, n = 16).
- Average retention data for test substance: 1.787 min
In the chromatogram of the test solution one test item peak with a well-defined retention time of 1.786 minutes was observed. Based on the chromatographic data, the test item was considered stable during the test period.
- 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-17336007-AAC (T001202). The test item is a salt. These types of compounds are ionized in solution at each pH value. The UPLC analysis was therefore only performed at neutral pH. Calculations on the pKa values using the Perrin calculation method were not performed. The Koc and log Koc values of the test item at pH 7 were 1500 and 3.19 respectively.
Reference
Description of key information
This endpoint is covered with a GLP-study (Ciric, 2016) performed according to standard test guideline OECD 121. The mean log Koc of T001202 was determined to be 3.19 using the HPLC estimation method. The partition coefficients in soil, sediment, suspended matter and raw sewage sludge were calculated from the Koc value and the fraction of organic carbon in the compartment as stipulated in the ECHA guidance Chapter 16 - Table R.16-11.
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 500
Additional information
There is one GLP study available (Ciric, 2016) performed according to standard test guideline OECD 121. The test item is a salt (HCl). These types of compounds are ionized in solution at each pH value. The UPLC analysis was therefore only performed at neutral pH. Calculations on the pKa values using the Perrin calculation method were not performed. The mean log Koc of T001202 was determined to be 3.19 using the HPLC estimation method according to OECD guideline 121. The results of the test can be considered reliable without restriction.
[LogKoc: 3.19]
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