Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 946-324-4 | CAS number: -
- 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:
- 01 November 2016 - 13 February 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- Study was conducted in accordance with international guidelines and in accordance with GLP. All guideline validity criteria were met.
- 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
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC estimation method
- Specific details on test material used for the study:
- RADIOLABELLING INFORMATION (if applicable)
- Radiochemical purity: n/a
- Specific activity: n/a
- Locations of the label: n/a
- Expiration date of radiochemical substance: n/a
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: 6 ºC ± 2 ºC, protected from light and under nitrogen.
- Stability under test conditions: Stable
- Solubility and stability of the test substance in the solvent/vehicle: Soluble and stable
- Reactivity of the test substance with the solvent/vehicle of the cell culture medium: No
TREATMENT OF TEST MATERIAL PRIOR TO TESTING
- Treatment of test material prior to testing: Dissolved in acetonitrile to form a 100 mg/L stock solution.
- Preliminary purification step (if any): n/a
- Final dilution of a dissolved solid, stock liquid or gel: n/a
- Final preparation of a solid: n.a
FORM AS APPLIED IN THE TEST (if different from that of starting material) n/a
OTHER SPECIFICS: n/a - Radiolabelling:
- no
- Test temperature:
- 20 - 25 ± 1ºC
- Details on study design: HPLC method:
- EQUIPMENT
- Apparatus: Autosampler, binary solvent manager, column manager, DAD-detector
- Type: Acquity UPLC
- Type, material and dimension of analytical (guard) column: YMC-Pack-Cyano, S-5 µm, 12 nm, 250 x 4.0 mm, batch 13303, YMC Europe GMBH.
- Detection system: Photodiode array detector (DAD)
MOBILE PHASES
- Type: Acetonitrile: HPLC water (60:40 v/v)
- Experiments with additives carried out on separate columns: no
- pH: 5.5 - 7.5 (test item not ionisable)
- Solutes for dissolving test and reference substances: Acetonitrile and HPLC water.
DETERMINATION OF DEAD TIME
- Method: by means of homologous series / by inert substances which are not retained by the column (threefold injection of a solution of 5 mg/L sodium nitrate).
REFERENCE SUBSTANCES
- Identity: Atrazine, 4-nitrobenzamide, monuron, aniline, linuron, fenthion, phenanthrene, 4,4-DDT.
DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: 10 mg/L (10 µL injection)
- Quantity of reference substances: 5 mg/L (10 µL injection)
- Intervals of calibration: Before and after test item.
REPETITIONS
- Number of determinations: Test item = 3. Reference item = Single injections before and after test item.
EVALUATION
- Calculation of capacity factors k': (retention time - dead time) / dead time
- Calculation of adsorption coefficients: linear regression of the log k' of the reference items against the log koc of the reference items
- Determination of the log Koc value: log koc = slope of the calibration curve x log k + y-intercept of the calibration curve. - Key result
- Type:
- Koc
- Value:
- >= 2.86 - <= 3.89
- Matrix:
- Soil
- Remarks on result:
- other: determined by HPLC method
- Key result
- Type:
- Koc
- Value:
- >= 2.78 - <= 4.03
- Matrix:
- Sewage sludge
- Remarks on result:
- other: determined by HPLC method
- Details on results (HPLC method):
- - Retention times of reference substances used for calibration:
-atrazine = 4.413 - 4.411 mins
-4-nitrobenzamide = 3.753 - 3.750 mins (values discounted as outliers and not used in calculations)
- monuron = 4.236 - 4.231 mins
- aniline = 4.686 - 4.717 mins
- linuron = 5.261 - 5.258 mins
- fenthion = 6.605 - 6.599 mins
- phenanthrene = 6.784 - 6.791 mins
- 4,4-DDT = 10.288 - 10.317 mins
- Details of fitted regression line (log k' vs. log Koc):
-atrazine: log k' = -0.111 to -0.112 and log koc(soil) = 1.81 and log koc(sludge) = 1.66
-monuron: log k' = -0.153 to -0.154 and log koc(soil) = 1.99 and log koc(sludge) = 1.46
-aniline: log k' = -0.0536 to -0.0475 and log koc(soil) = 2.07 and log koc(sludge) = 1.74
-linuron: log k' = 0.0473 to 0.0469 and log koc(soil) = 2.59 and log koc(sludge) = 2.43
-fenthion: log k' = 0.219 to 0.218 and log koc(soil) = 3.31 and log koc(sludge) = 3.75
-phenanthrene: log k' = 0.237 to 0.238 and log koc(soil) = 4.09 and log koc(sludge) = 4.35
-4,4-DDT: log k' = 0.496 to 0.498 and log koc(soil) = 5.63 and log koc(sludge) = not determined
4 - Graph of regression line attached: yes
- Average retention data for test substance:
-peak 1 = 5.344 - 3.353 mins
-peak 2 = 6.773 - 6.792 mins - Validity criteria fulfilled:
- yes
- Conclusions:
- The log Koc for the test item in soil and sewage sludge is 2.86 - 3.89 and 2.78 - 4.03 at 23.7 ºC, respectively.
- Executive summary:
OECD 121 (2017) - The adsorption coefficient (KOC) for the test item, Reaction mass of (4R)-4-isopropenyl-1-methylcyclohexene and (4R)-4-(2-methoxypropan-2-yl)-1-methylcyclohexene, on soil and on sewage sludge using high performance liquid chromatography (HPLC) was estimated according to OECD 121 (2001) and Council Regulation (EC) No. 440/2008, Method C.19.
The test was performed at one pH value since the test item is not ionisable in the relevant pH range 5.5 to 7.5 and temperature controlled (23.71 °C, mean value). Acetonitrile:HPLC water(60:40 v/v)was used as mobile phase. A 10mg/L sample of the test item was analyzed threefoldviaHPLC on a cyanopropyl (CN-) column with DAD detection.
Calibrations were performed using eightreference items for soil and seven for sewage sludgewith known logKOCvalues (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 logKOCvaluesfor soil andforsewage sludge forthe test item were derived under consideration of the first and second calibration at each pH value. Since two peaks with comparable UV spectra were determined, logKOCvalues were calculated for both peaks.
The log Koc for the test item in soil and sewage sludge was determined to be 2.86 - 3.89 and 2.78 - 4.03, respectively, at 23.7 ºC.
Reference
Table 1 Capacity factors (k') of the reference items for soil and sewage sludge
Reference Item |
logKOC,soil |
logKOC,sewage sludge |
1stCalibration |
2ndCalibration |
||||
tR1 |
k' |
logk' |
tR2 |
k' |
logk' |
|||
Atrazine |
1.81 |
1.66 |
4.413 |
0.774 |
-0.111 |
4.411 |
0.773 |
-0.112 |
4-Nitrobenzamide1 |
1.93 |
1.52 |
3.753 |
0.509 |
-0.203 |
3.750 |
0.508 |
-0.294 |
Monuron |
1.99 |
1.46 |
4.236 |
0.703 |
-0.153 |
4.231 |
0.701 |
-0.154 |
Aniline |
2.07 |
1.74 |
4.686 |
0.884 |
-0.0536 |
4.717 |
0.896 |
-0.0475 |
Linuron |
2.59 |
2.43 |
5.261 |
1.12 |
0.0473 |
5.258 |
1.11 |
0.0469 |
Fenthion |
3.31 |
3.75 |
6.605 |
1.66 |
0.219 |
6.599 |
1.65 |
0.218 |
Phenanthrene |
4.09 |
4.35 |
6.784 |
1.73 |
0.237 |
6.791 |
1.73 |
0.238 |
4.4-DDT |
5.63 |
- |
10.288 |
3.14 |
0.496 |
10.317 |
3.15 |
0.498 |
tR1 = Retention time 1. Injection
tR2
=
Retention time 2. Injection
k’ =
Capacity factor
KOC = Adsorption coefficient
1 = Outlier, not included in calculations
Table 2 Retention time, capcity factors and adsorption coefficients of Reaction mass of (4R)-4-isopropenyl-1-methylcyclohexene and (4R)-4-(2 -methoxypropan-2-yl)-1-methylcyclohexene (Peak 1)
Reaction mass of (4R)-4-isopropenyl-1-methylcyclohexene and (4R)-4-(2-methoxypropan-2-yl)-1-methylcyclohexene– Peak 1 |
|||||||
Rep |
tR |
k’ |
logk’ |
logKOC.soil |
logKOC.sewagesludge |
||
1stCalibration |
2ndCalibration |
1stCalibration |
2ndCalibration |
||||
1 |
5.344 |
1.15 |
0.0601 |
2.86 ± 0.12 |
2.85 ± 0.12 |
2.78 ± 0.11 |
2.77 ± 0.12 |
2 |
5.345 |
115 |
0.0603 |
||||
3 |
5.353 |
1.15 |
0.0615 |
||||
Mean |
5.35 |
1.15 |
0.0606 |
2.86 |
2.78 |
tR = retention time
CL = confidence intervals
Table 3 Retention time, capcity factors and adsorption coefficients of Reaction mass of (4R)-4-isopropenyl-1-methylcyclohexene and (4R)-4-(2 -methoxypropan-2-yl)-1-methylcyclohexene (Peak 2)
Reaction mass of (4R)-4-isopropenyl-1-methylcyclohexene and (4R)-4-(2-methoxypropan-2-yl)-1-methylcyclohexene– Peak 2 |
|||||||
Rep |
tR |
k’ |
logk’ |
logKOC.soil |
logKOC.sewagesludge |
||
1stCalibration |
2ndCalibration |
1stCalibration |
2ndCalibration |
||||
1 |
6.773 |
1.72 |
0.236 |
3.89 ± 0.14 |
3.88 ± 0.14 |
4.03 ± 0.19 |
4.03 ± 0.19 |
2 |
6.779 |
1.73 |
0.237 |
||||
3 |
6.792 |
1.73 |
0.238 |
||||
Mean |
6.78 |
1.73 |
0.237 |
3.89 |
4.03 |
Description of key information
Log Koc soil = 3.98, Log Koc sludge = 4.03; OECD 121; Anon. (2017)
Key value for chemical safety assessment
- Koc at 20 °C:
- 7 762
Additional information
In a study conducted in accordance with OECD 121, the adsorption coefficient (KOC) for the test item, on soil and on sewage sludge using high performance liquid chromatography (HPLC) was estimated according to OECD 121 (2001) and Council Regulation (EC) No. 440/2008, Method C.19.
The test was performed at one pH value since the test item is not ionisable in the relevant pH range 5.5 to 7.5 and temperature controlled (23.71 °C, mean value). Acetonitrile:HPLC water (60:40 v/v) was used as mobile phase. A 10mg/L sample of the test item was analyzed threefold via HPLC on a cyanopropyl (CN-) column with DAD detection.
Calibrations were performed using eightreference items for soil and seven for sewage sludgewith 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 forsewage sludge for the test item were derived under consideration of the first and second calibration at each pH value. Since two peaks with comparable UV spectra were determined, log KOC values were calculated for both peaks.
The log Koc for the test item in soil and sewage sludge was determined to be 2.86 - 3.89 and 2.78 - 4.03, respectively, at 23.7 ºC.
Based on the knowledge of constituent specific water solubility and partition coefficients (KREATIS, 2017), the following Koc values were assigned to each constituent:
Constituent 1:
Log Koc soil = 3.89
Log Koc sludge = 4.03
Constituent 2:
Log Koc soil = 2.86
Log Koc sludge = 2.78
[LogKoc: 3.89]
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.