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EC number: 204-541-5 | CAS number: 122-40-7
- 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
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- Data is from experimental study performed using standard OECD Guideline
- 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))
- Principles of method if other than guideline:
- To determine Adsorption coefficient (KOC) on soil and on sewage sludge of the chemical 2-benzylideneheptanal (CAS No. 122-40-7) using HPLC.
- GLP compliance:
- no
- Type of method:
- HPLC estimation method
- Media:
- soil/sewage sludge
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): (2E)-2-(phenylmethylidene)heptanal
- Common name: 2-benzylideneheptanal
- Molecular formula: C14H18O
- Molecular weight: 202.2952 g/mol
- Smiles notation: c1(\C=C(\CCCCC)C=O)ccccc1
- InChl: 1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11-
- Substance type: Organic
- Physical state: Liquid
- Physical Appearance: colorless liquid
- Storage Conditions: Ambient Temp (23 to 27 °C) - Radiolabelling:
- not specified
- Test temperature:
- 25°C
- Details on study design: HPLC method:
- The solutions of the test substance and reference substances were prepared in appropriate solvents. Each of the reference substance and test substance were analysed by HPLC at 210 nm.
After equilibration of the HPLC system, Urea was injected first, the reference substances were injected in duplicate, followed by the test chemical solution in duplicate. Reference substances were injected again after test sample, no change in retention time of reference substances was observed. Retention time tR were measured, averaged and the decimal logarithms of the capacity factors k were calculated. The graph was plotted between log Koc versus log k(Annex - 2).The linear regression parameter of the relationship log Koc vs log k were also calculated from the data obtained with calibration samples and therewith, log Koc of the test substance was determined from its measured capacity factor.
Operating Conditions:
- HPLC Model No. : Agilent Technologies,1260 Infinity
- Flow Rate : 1.0ml/min
- Column : ZORBAX Eclipse Plus C18, 4.6×100mm, 3.5 μm
- Mobile phase : Methanol: water (55:45)
- Temperature : 25°C
- Detector : Diode Array Detector @210nm
- Injector : Autosampler
- Injector volume : 10μl
- Data Acquisition software : ChemStationOpen lab Control Panel - Analytical monitoring:
- not specified
- Details on sampling:
- - Concentrations: 388 mg/l
- Sampling interval: A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with MeOH up to 10 ml. Thus, the test solution concentration was 388 mg/l (by considering its density). The pH of test substance was 6.2 - Key result
- Type:
- log Koc
- Value:
- 2.989 dimensionless
- pH:
- 6.2
- Temp.:
- 25 °C
- Remarks on result:
- other: Log Koc value reported as 2.989 ± 0.003
- Details on results (HPLC method):
- The Adsorption coefficient (KOC) on soil and on sewage sludge of the 2-benzylideneheptanal (CAS No. 122-40-7)was found to be 2.989 ± 0.003 at 25°C
- Transformation products:
- not specified
- Validity criteria fulfilled:
- yes
- Conclusions:
- The Adsorption Coefficient of test substance 2-benzylideneheptanal (CAS No. 122-40-7)was determined as per the HPLC method (OECD Guideline-121). The Log Koc value was determined to be 2.989 ± 0.003 at 25°C.
- Executive summary:
The adsorption coefficient Koc in soil and in sewage sludge 2 -benzylideneheptanal (CAS No.122 -40 -7) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals. The solutions of the test substance and reference substances were prepared in appropriate solvents. A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with MeOH up to 10 ml. Thus, the test solution concentration was 388 mg/l (by considering its density). The pH of test substance was 6.2. Each of the reference substance and test substance were analysed by HPLC at 210 nm. After equilibration of the HPLC system, Urea was injected first, the reference substances were injected in duplicate, followed by the test chemical solution in duplicate. Reference substances were injected again after test sample, no change in retention time of reference substances was observed. Retention time tR were measured, averaged and the decimal logarithms of the capacity factors k were calculated. The graph was plotted between log Koc versus log k(Annex - 2).The linear regression parameter of the relationship log Koc vs log k were also calculated from the data obtained with calibration samples and therewith, log Koc of the test substance was determined from its measured capacity factor. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared. The reference substances were 2 -nitrophenol, Nitrobenzene, 4-Nitrobenzamide, N,N-dimethylbenzamide, N-methylbenzamide, Benzamide having Koc value ranging from 1.239 to 2.47 The Log Koc value was determined to be 2.989 ± 0.003at 25°C. This log Koc value indicates that the substance 2 -benzylideneheptanal has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.
Reference
Test substance 2-benzylideneheptanal |
K |
LogK |
Log Koc by Generalized Calibration Graph |
Mean of Log Koc ± S.D. |
|
tR1 |
6.02 |
5.219 |
0.717 |
2.987 |
2.989±0.003 |
tR2 |
6.053 |
5.253 |
0.72 |
2.991 |
Description of key information
The adsorption coefficient Koc in soil and in sewage sludge 2 -benzylideneheptanal (CAS No.122 -40 -7) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals (Sustainability Support Services (Europe) AB, study no. 122-40-7/01/2017/KOC, 2017). The solutions of the test substance and reference substances were prepared in appropriate solvents. A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with MeOH up to 10 ml. Thus, the test solution concentration was 388 mg/l (by considering its density). The pH of test substance was 6.2. Each of the reference substance and test substance were analysed by HPLC at 210 nm. After equilibration of the HPLC system, Urea was injected first, the reference substances were injected in duplicate, followed by the test chemical solution in duplicate. Reference substances were injected again after test sample, no change in retention time of reference substances was observed. Retention time tR were measured, averaged and the decimal logarithms of the capacity factors k were calculated. The graph was plotted between log Koc versus log k(Annex - 2).The linear regression parameter of the relationship log Koc vs log k were also calculated from the data obtained with calibration samples and therewith, log Koc of the test substance was determined from its measured capacity factor. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared. The reference substances were 2 -nitrophenol, Nitrobenzene, 4-Nitrobenzamide, N,N-dimethylbenzamide, N-methylbenzamide, Benzamide having Koc value ranging from 1.239 to 2.47 The Log Koc value was determined to be 2.989 ± 0.003at 25°C. This log Koc value indicates that the substance 2 -benzylideneheptanal has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.
Key value for chemical safety assessment
- Koc at 20 °C:
- 974.98
Additional information
Various experimental studies for the target compound (2E)-2-(phenylmethylidene)heptanal(CAS No. 122-40-7) were reviewed for the adsorption end point which are summarized as below:
In an experimental key study (Sustainability Support Services (Europe) AB, study no. 122-40-7/01/2017/KOC, 2017), the adsorption coefficient Koc in soil and in sewage sludge 2 -benzylideneheptanal (CAS No.122 -40 -7) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals. The solutions of the test substance and reference substances were prepared in appropriate solvents. A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with MeOH up to 10 ml. Thus, the test solution concentration was 388 mg/l (by considering its density). The pH of test substance was 6.2. Each of the reference substance and test substance were analysed by HPLC at 210 nm. After equilibration of the HPLC system, Urea was injected first, the reference substances were injected in duplicate, followed by the test chemical solution in duplicate. Reference substances were injected again after test sample, no change in retention time of reference substances was observed. Retention time tR were measured, averaged and the decimal logarithms of the capacity factors k were calculated. The graph was plotted between log Koc versus log k(Annex - 2).The linear regression parameter of the relationship log Koc vs log k were also calculated from the data obtained with calibration samples and therewith, log Koc of the test substance was determined from its measured capacity factor. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared. The reference substances were 2 -nitrophenol, Nitrobenzene, 4-Nitrobenzamide, N,N-dimethylbenzamide, N-methylbenzamide, Benzamide having Koc value ranging from 1.239 to 2.47 The Log Koc value was determined to be 2.989 ± 0.003at 25°C. This log Koc value indicates that the substance 2 -benzylideneheptanal has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.
Another adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of test chemical (2E)-2 -(phenylmethylidene)heptanal (CAS no. 122 -40 -7) (HSDB and PubChem, 2017). The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance (2E)-2 -(phenylmethylidene)heptanal was estimated to be 680 (Log Koc = 2.83).
On the basis of above overall results for target chemical(2E)-2-(phenylmethylidene)heptanal(from study report and authoritative databases HSDB and PubChem, 2017), it can be concluded that the Koc value of test substance(2E)-2-(phenylmethylidene)heptanal ranges from 680 –974.98indicating that the test chemical (2E)-2-(phenylmethylidene)heptanalhas a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.
[LogKoc: 2.989]
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