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Partition coefficient

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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:
Experimental test result performed using standard test guidelines
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), 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.
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
3.896
Temp.:
25 °C
pH:
7.2
Remarks on result:
other: logKow was reported to be 3.896± 0.002
Details on results:
The Partition coefficient (Pow) of the 4-(2,6,6-trimethylcyclohex-2-ene-1-yl)-but-3-ene-2-one (CAS No. 127-41-3) was determined to be 3.896± 0.002 at 25°C

Test substance

K

Log K

Log Pow

by Generalized Calibration Graph

Mean of Log Pow ± S.D.

Rt1

3.237

2.444

0.388

3.895

3.896 ± 0.002

Rt2

3.244

2.451

0.389

3.898

Conclusions:
The partition coefficient(n-octanol/water) of test substance was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 3.896± 0.002 at 25°C.
Executive summary:

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 item solution was prepared by accurately pipetting 4 microliter of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 354.4 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 having Pow value ranging from 0.3 to 6.5. The Log Pow value of the test chemical was determined to be 3.896± 0.002 dimensionless at 25°C. On the basis of this value, test chemical can be considered to be hydrophobic in nature.

Description of key information

Partition coefficient:

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 item solution was prepared by accurately pipetting 4 microliter of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 354.4 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 having Pow value ranging from 0.3 to 6.5. The Log Pow value of the test chemical was determined to be 3.896± 0.002 dimensionless at 25°C. On the basis of this value, test chemical can be considered to be hydrophobic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.85
at the temperature of:
37 °C

Additional information

Partition coefficient:

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 Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately pipetting 4 microliter of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 354.4 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 having Pow value ranging from 0.3 to 6.5. The Log Pow value of the test chemical 4-(2,6,6-trimethylcyclohex-2-ene-1-yl)-but-3-ene-2-one was determined to be 3.896± 0.002 dimensionless at 25°C.

In a supporting study frompeer reviewed journal, the partition coefficient (log Pow) value of the chemical was determined by using the reversed-phase high-performance liquid chromatography method. Standard compounds and test chemical were purchased from Aldrich (Castle Hill, Australia) were of 95% purity or greater as determined by gas chromatography. HPLC analysis of samples and standards was carried out using a Hewlett-Packard 1090 HPLC system fitted with an Altech Altima C18 column (150 mm X 4.6 mm I. D., pored size: 5µm), diode array detector and auto-injector. Detection of compounds using the diode array was done at 215 nm with 500 nm as the reference wavelength. Where compounds were unable to be detected using diode array an Erma ERC-7510 refractive index (RI) detector was fitted. Instrument conditions for all analyses was as follows: oven temperature: 37°C, flow-rate: 1 ml/min, injection volume: 10µl. Each analysis was performed isocratically using a range of methanol-water mixtures between 75 and 30% methanol with the water portion buffered to pH 7.2 using 0.02 M 4-morpholinepropanesulphonic acid (MOPS). All compounds were analysed at a minimum of four different methanol-water ratios, however the lower limit of methanol able to be used was governed by the polarity of the compounds tested. Three injections were made for test chemical and five injections for the standards at each methanol-water ratio. Retention times for all the compounds were recorded at each methanol-water ratio along with the hold time of the column as estimated by the retention times of methanol used to dissolve each sample. The capacity factor (k’) for test chemical and standards were calculated at each methanol-water ratio from retention times. The partition coefficient (log Pow) value of the substance was determined to be 3.85 with a standard error of 0.08 at a temperature of 37°C and pH 7.2, respectively.

Additional studyfrompeer reviewed journal and authoritative databases indicates that the octanol water partition coefficient (log Pow) value of the test chemical was determined to be 3.85.