Oxacycloheptadec-10-en-2-one

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

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 report

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Qualifier:

according to guideline

Guideline:

other: 92/69/EEC, Method A.8. Partition coefficient (HPLC method)

Principles of method if other than guideline:

The partition Coefficient n-octanol/water of test chemical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals and 92/69/EEC, Method A. 8. Partition coefficient (HPLC method), respectively.

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

6.7

Temp.:

23 °C

Remarks on result:

other: pH details not available

Details on results:

The Partition coefficient (Pow) of the test chemical was determined to be 6.7 at 23°C

The substance-

Retention time: tR1 = 18.56, tR2 = 18.55.

Average retention time (tRm): 18.5555.

Capacity factor (k): 13.057.

Log k = 1.116

LogKow = 6.7

 

Using the above values and putting in the formula:

Log Pow= 3.672 log k + 2.576

Partition coefficient n-octanol/water value of the test substance was calculated.

 

The capacity factor is calculated by formula:

K = (tR/t0)-1,

where, t0 is a dead time, i.e, retention time of thiourea.

Conclusions:

The partition coefficient (n-octanol/water) of test chemical was determined as per the HPLC method (OECD Guideline-117 & 92/69/EEC, Method A. 8. Partition coefficient). The Log Pow value was determined to be 6.2 at 23ᵒC.

Executive summary:

The partition Coefficient n-octanol/water of test chemical was determined by the High Performance Liquid Chromatographic method. The study was performed according to OECD Guidelines for Testing of Chemicals, Method no. 117 and 92/69/EEC, Method A. 8. Partition coefficient, respectively at a temperature of 23ᵒC. The concentration of the test solution used is 1.0 mg/ml in acetonitrile. Analytical method involve the use of HPLC. The procedure involve the equilibration of the HPLC system, the calibration solution is injected followed by the test chemical solution twice, and the calibration solution again (the appropriate detection wavelength being used in each run). Retention times tR are measured and averaged and the decimal logarithms of the capacity factors k are calculated. The linear regression parameters are also calculated, and therewith, Log Pow is determined from the capacity factor of the test chemical. HPLC equipment (KONTRON AG, Zurich, Switzerland) used in the study comprises of a double-piston pump (mod. 420), an injection valve (RHEODYNE, Cotati, California, USA) with a 20 µl loop, a variable wavelength UV-visible detector (mod. 430) and a data system (mod. 450). Reverse phase High Performance Liquid Chromatography on octadecyl-modified silica stationary phase is used. Mobile phase consists of acetonitrile/water 65:35 (v/v). Acetonitrile which was used as a mobile phase in the study is of HPLC grade (MÄCHLER AG, Reinach, Switzerland). Double distilled water was used in the study. A scanning UV-visible spectrophotometer was used for determining a suitable wavelength for the detection of the test chemical by the HPLC detector. Seven substances have been chosen having log Pow ranging from 0.9 to 5.7. Their UV spectra have been recorded and 260 nm has been chosen as a suitable detection wavelength for the HPLC system. Thiourea is used as an unretained compound for the determination of the dead time t0. Reference substances used in the study are thiourea, aniline, acetophenone, benzophenone, naphthalene, 1,2,4-trichlorobenzene, n-butylbenzene and triphenylamine. A calibration mixture of eight substances have been prepared in methanol so as to give peaks of similar heights on the HPLC chromatogram. The partition coefficient (n-octanol/water) of test chemical was determined as per the HPLC method (OECD Guideline-117 & 92/69/EEC, Method A. 8. Partition coefficient). The Log Pow value was determined to be 6.2 at 23ᵒC. On the basis of this value, test chemical is considered to be hydrophobic in nature.

Description of key information

Based on the available data in a key study from study report, the partition Coefficient n-octanol/water of test chemical was determined by the High Performance Liquid Chromatographic method. The study was performed according to OECD Guidelines for Testing of Chemicals, Method no. 117 and 92/69/EEC, Method A. 8. Partition coefficient, respectively at a temperature of 23ᵒC. The concentration of the test solution used is 1.0 mg/ml in acetonitrile. Analytical method involve the use of HPLC. The procedure involve the equilibration of the HPLC system, the calibration solution is injected followed by the test chemical solution twice, and the calibration solution again (the appropriate detection wavelength being used in each run). Retention times tR are measured and averaged and the decimal logarithms of the capacity factors k are calculated. The linear regression parameters are also calculated, and therewith, Log Pow is determined from the capacity factor of the test chemical. HPLC equipment (KONTRON AG, Zurich, Switzerland) used in the study comprises of a double-piston pump (mod. 420), an injection valve (RHEODYNE, Cotati, California, USA) with a 20 µl loop, a variable wavelength UV-visible detector (mod. 430) and a data system (mod. 450). Reverse phase High Performance Liquid Chromatography on octadecyl-modified silica stationary phase is used. Mobile phase consists of acetonitrile/water 65:35 (v/v). Acetonitrile which was used as a mobile phase in the study is of HPLC grade (MÄCHLER AG, Reinach, Switzerland). Double distilled water was used in the study. A scanning UV-visible spectrophotometer was used for determining a suitable wavelength for the detection of the test chemical by the HPLC detector. Seven substances have been chosen having log Pow ranging from 0.9 to 5.7. Their UV spectra have been recorded and 260 nm has been chosen as a suitable detection wavelength for the HPLC system. Thiourea is used as an unretained compound for the determination of the dead time t0. Reference substances used in the study are thiourea, aniline, acetophenone, benzophenone, naphthalene, 1,2,4-trichlorobenzene, n-butylbenzene and triphenylamine. A calibration mixture of eight substances have been prepared in methanol so as to give peaks of similar heights on the HPLC chromatogram. The partition coefficient (n-octanol/water) of test chemical was determined as per the HPLC method (OECD Guideline-117 & 92/69/EEC, Method A. 8. Partition coefficient). The Log Pow value was determined to be 6.2 at 23ᵒC. On the basis of this value, test chemical is considered to be hydrophobic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):

6.7

at the temperature of:

23 °C

Additional information

Based on the available data in a key study from study report, the partition Coefficient n-octanol/water of test chemical was determined by the High Performance Liquid Chromatographic method. The study was performed according to OECD Guidelines for Testing of Chemicals, Method no. 117 and 92/69/EEC, Method A. 8. Partition coefficient, respectively at a temperature of 23ᵒC. The concentration of the test solution used is 1.0 mg/ml in acetonitrile. Analytical method involve the use of HPLC. The procedure involve the equilibration of the HPLC system, the calibration solution is injected followed by the test chemical solution twice, and the calibration solution again (the appropriate detection wavelength being used in each run). Retention times tR are measured and averaged and the decimal logarithms of the capacity factors k are calculated. The linear regression parameters are also calculated, and therewith, Log Pow is determined from the capacity factor of the test chemical. HPLC equipment (KONTRON AG, Zurich, Switzerland) used in the study comprises of a double-piston pump (mod. 420), an injection valve (RHEODYNE, Cotati, California, USA) with a 20 µl loop, a variable wavelength UV-visible detector (mod. 430) and a data system (mod. 450). Reverse phase High Performance Liquid Chromatography on octadecyl-modified silica stationary phase is used. Mobile phase consists of acetonitrile/water 65:35 (v/v). Acetonitrile which was used as a mobile phase in the study is of HPLC grade (MÄCHLER AG, Reinach, Switzerland). Double distilled water was used in the study. A scanning UV-visible spectrophotometer was used for determining a suitable wavelength for the detection of the test chemical by the HPLC detector. Seven substances have been chosen having log Pow ranging from 0.9 to 5.7. Their UV spectra have been recorded and 260 nm has been chosen as a suitable detection wavelength for the HPLC system. Thiourea is used as an unretained compound for the determination of the dead time t0. Reference substances used in the study are thiourea, aniline, acetophenone, benzophenone, naphthalene, 1,2,4-trichlorobenzene, n-butylbenzene and triphenylamine. A calibration mixture of eight substances have been prepared in methanol so as to give peaks of similar heights on the HPLC chromatogram. The partition coefficient (n-octanol/water) of test chemical was determined as per the HPLC method (OECD Guideline-117 & 92/69/EEC, Method A. 8. Partition coefficient). The Log Pow value was determined to be 6.2 at 23ᵒC.

In a supporting study from experimental study report (2018), the partition Coefficient n-octanol/water of test chemical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. A test chemical solution was prepared by accurately pipetting 4 microlitre of test chemical and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 7.2. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were Butanone, Acetophenone, Benzophenone, 4-Methoxyphenol, Phenol, Benzene, Biphenyl, Methyl benzoate, Benzyl Benzoate, 1,4-Dichlorobenzene, 1,2,4 -Trichlorobenzene, Chlorobenzene, Bromobenzene, 2,3-Dichloroaniline, 4-Acetylpyridine, Acetanilide, 2-Nitrophenol, Nitrobenzene, 2,6-Dichlorobenzonitrile, Diphenylamine, Cinnamyl alcohol, 4 -Methylbenzyl alcohol, Benzyl alcohol, Phenoxyacetic acid, Cinnamic Acid, Dodecanoic acid, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene, Diphenyl ether, Allyl phenyl ether, DDT ether having Pow value ranging from 0.3 to 6.5. The Log Pow value of the test chemical was determined to be 5.642± 0.003 dimensionless at 25°C.

In an another supporting study from peer reviewed journals, the partition coefficient (log Pow) value of the test chemical was determined to be 6.7 at 23°C.

Additional study from peer reviewed journal indicates that the octanol water partition coefficient (log Pow) value of the test chemical was determined to be 5.51.

Thus, based on the available information, the logPow value of the test chemical ranges from 5.51 to 6.7, respectively. On the basis of this value, test chemical is considered to be hydrophobic in nature.