2-benzylideneheptanal

Adsorption / desorption

Link to relevant study record(s)

Reference

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

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

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.

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]