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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 result with standard OECD test guideline
Qualifier:
according to guideline
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 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS No. 127-51-5) 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
Specific details on test material used for the study:
- Name of test material (IUPAC name): 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
- Molecular formula: C14H22O
- Molecular weight: 206.327 g/mol
- Smiles notation: C1([C@@H](\C=C(\C(C)=O)C)C(=CCC1)C)(C)C
- InChl: 1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+
- Substance type: Organic
- Physical state: Liquid
- Batch No./ Lot no.: 2015082901R-375
- Physical Appearance: Pale Yellow Liquid
- Purity: 998.56%
- Stability: Stable in recommended storage conditions
- Storage Conditions: 1. Ambient Temp (23 to 27 °C) (Store in cool, dry & ventilated area away from heat sources & protected from light
in tightly closed original containers. Keep air contact to a minimum. Keep away from ignition sources & naked flame)
2. In Refrigerator (4 °C)
3. In Freezer (-10 To 0 °C)
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
4.288
Temp.:
25 °C
pH:
4.7
Remarks on result:
other: logKow was reported to be 4.288 ± 0.000
Details on results:
The Partition coefficient (Pow) of the test chemical 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS No. 127-51-5) was determined to be 4.288 ± 0.000 at 25°C.

Test substance

K

Log K

Log Pow

by Generalized Calibration Graph

Mean of Log Pow ± S.D.

Rt1

4.352

3.628

0.560

4.288

4.288 ± 0.000

Rt2

4.350

3.626

0.559

4.288

Conclusions:
The partition coefficient(n-octanol/water) of test substance 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS No. 127-51-5) was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was found to be 4.288 ± 0.000 at 25°C.
Executive summary:

The partition Coefficient n-octanol/water of test chemical 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS No. 127 -51 -5) 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 weighing 5 mg of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 465.5 mg/l. The pH of test substance was 4.7. 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, 4-Acetylpyridine, Acetanilide, Benzyl alcohol, 4-Methoxyphenol, Phenol, 4-Methylbenzyl alcohol, Acetophenone, 2-Nitrophenol, Nitrobenzene, Cinnamyl alcohol, Benzene, Methyl benzoate, Cinnamic Acid, 3-Methylbenzoic acid, Toluene, 2,6 -Dichloro benzonitrile, Chlorobenzene, 2,3 -Dichloroaniline, Allyl phenyl ether, Bromobenzene, Benzophenone, Ethylbenzene, 1,4-Dichlorobenzene, Diphenylamine, Naphthalene, Biphenyl, Benzyl

Benzoate, 1,2,4 -Trichlorobenzene, Dodecanoic acid, Diphenyl ether, n-Butylbenzene, DDT having Pow value ranging from 0.3 to 6.5. The Log Pow value of the test chemical 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one was determined to be 4.288 ± 0.000 dimensionless at 25°C. On the basis of this value, test chemical 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one can be considered to be hydrophobic in nature.

Description of key information

The partition Coefficient n-octanol/water of test chemical 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS No. 127 -51 -5) 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 weighing 5 mg of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 465.5 mg/l. The pH of test substance was 4.7. 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, 4-Acetylpyridine, Acetanilide, Benzyl alcohol, 4-Methoxyphenol, Phenol, 4-Methylbenzyl alcohol, Acetophenone, 2-Nitrophenol, Nitrobenzene, Cinnamyl alcohol, Benzene, Methyl benzoate, Cinnamic Acid, 3-Methylbenzoic acid, Toluene, 2,6 -Dichloro benzonitrile, Chlorobenzene, 2,3 -Dichloroaniline, Allyl phenyl ether, Bromobenzene, Benzophenone, Ethylbenzene, 1,4-Dichlorobenzene, Diphenylamine, Naphthalene, Biphenyl, Benzyl Benzoate, 1,2,4 -Trichlorobenzene, Dodecanoic acid, Diphenyl ether, n-Butylbenzene, DDT having Pow value ranging from 0.3 to 6.5. The Log Pow value of the test chemical 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one was determined to be 4.288 ± 0.000 dimensionless at 25°C. On the basis of this value, test chemical 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one can be considered to be hydrophobic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
4.288
at the temperature of:
25 °C

Additional information

The partition Coefficient n-octanol/water of test chemical 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS No. 127 -51 -5) 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 weighing 5 mg of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 465.5 mg/l. The pH of test substance was 4.7. 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, 4-Acetylpyridine, Acetanilide, Benzyl alcohol, 4-Methoxyphenol, Phenol, 4-Methylbenzyl alcohol, Acetophenone, 2-Nitrophenol, Nitrobenzene, Cinnamyl alcohol, Benzene, Methyl benzoate, Cinnamic Acid, 3-Methylbenzoic acid, Toluene, 2,6 -Dichloro benzonitrile, Chlorobenzene, 2,3 -Dichloroaniline, Allyl phenyl ether, Bromobenzene, Benzophenone, Ethylbenzene, 1,4-Dichlorobenzene, Diphenylamine, Naphthalene, Biphenyl, Benzyl Benzoate, 1,2,4 -Trichlorobenzene, Dodecanoic acid, Diphenyl ether, n-Butylbenzene, DDT having Pow value ranging from 0.3 to 6.5. The Log Pow value of the test chemical 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one was determined to be 4.288 ± 0.000 dimensionless at 25°C. On the basis of this value, test chemical 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one can be considered to be hydrophobic in nature.