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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 OECD 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 2,2'-(ethene-1,2-diyldi-4,1-phenylene)bis(1,3-benzoxazole) (CAS No. 1533-45-5) 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: 2,2'-(ethene-1,2-diyldi-4,1-phenylene)bis(1,3-benzoxazole)
- Molecular formula: C28H18N2O2
- Molecular weight: 414.462 g/mol
- Smiles notation: n1c2ccccc2oc1c1ccc(\C=C\c2ccc(c3oc4ccccc4n3)cc2)cc1
- InChl: 1S/C28H18N2O2/c1-3-7-25-23(5-1)29-27(31-25)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)28-30-24-6-2-4-8-26(24)32-28/h1-18H/b10-9+
- Substance type: Organic
- Physical state: Solid
- Batch No./ Lot no.: OBA201405A
- Physical Appearance: Light Yellow Crystalline Powder
- Purity: 99.16%(Assay by HPLC)
- Stability: Stable in recommended storage conditions
- Storage Conditions: 1. Ambient Temp (23 to 27 °C) (Keep container tightly closed in a dry & well-ventilated place. Store in cool place. Do not expose to air, light & moisture.)
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
5.499
Temp.:
25 °C
pH:
5.4
Remarks on result:
other: logKow was reported to be 5.499 ± 0.001
Details on results:
The Partition coefficient (Pow) of the 2,2'-(vinylenedi-p-phenylene)bisbenzoxazole (CAS No. 1533-45-5) was determined to be 5.499 ± 0.001 at 25°C.

Test substance

K

LogK

Log Pow by Generalized Calibration Graph

Mean of logPow ± S.D

Tr1

15.172

15.140

1.180

5.498

5.499± 0.001

Tr2

15.194

15.164

1.181

5.500

Conclusions:
The partition coefficient(n-octanol/water) of test substance 2,2'-(vinylenedi-p-phenylene)bisbenzoxazole (CAS No. 1533-45-5) was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 5.499 ± 0.001 at 25°C.
Executive summary:

The partition Coefficient n-octanol/water of test chemical 2,2'-(vinylenedi-p-phenylene)bisbenzoxazole (CAS No. 1533-45-5) 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 4 mg of test item and diluted with acetonitrile up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 5.4.The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were 4-Acetylpyridine, Acetophenone, 4-Methoxyphenol, Phenol, Benzene, Methyl benzoate, Benzyl Benzoate, 1,4-Dichlorobenzene, 1,2,4-Trichlorobenzene, Chlorobenzene, Bromobenzene, Acetanilide, 2-Nitrophenol, 2,6-Dichlorobenzonitrile, Diphenylamine, Cinnamyl alcohol, 4-Methylbenzyl alcohol, Benzyl alcohol, Phenoxyacetic acid, Cinnamic Acid, 3-Methylbenzoic acid, Dodecanoic acid, Toluene, Ethylbenzene, n-Butylbenzene, Allyl phenyl ether, DDT having Pow value ranging from 0.5 to 6.5. The Log Pow value of the test substance 2,2'-(vinylenedi-p-phenylene)bisbenzoxazole was determined to be 5.499 ± 0.001 dimensionless at 25°C. On the basis of this value, test substance 2,2'-(vinylenedi-p-phenylene)bisbenzoxazole can be considered to be hydrophobic in nature.

Description of key information

The partition Coefficient n-octanol/water of test chemical 2,2'-(vinylenedi-p-phenylene)bisbenzoxazole (CAS No. 1533-45-5) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals (Experimental study report, 2018). A test item solution was prepared by accurately weighing 4 mg of test item and diluted with acetonitrile up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 5.4.The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were 4-Acetylpyridine, Acetophenone, 4-Methoxyphenol, Phenol, Benzene, Methyl benzoate, Benzyl Benzoate, 1,4-Dichlorobenzene, 1,2,4-Trichlorobenzene, Chlorobenzene, Bromobenzene, Acetanilide, 2-Nitrophenol, 2,6-Dichlorobenzonitrile, Diphenylamine, Cinnamyl alcohol, 4-Methylbenzyl alcohol, Benzyl alcohol, Phenoxyacetic acid, Cinnamic Acid, 3-Methylbenzoic acid, Dodecanoic acid, Toluene, Ethylbenzene, n-Butylbenzene, Allyl phenyl ether, DDT having Pow value ranging from 0.5 to 6.5. The Log Pow value of the test substance 2,2'-(vinylenedi-p-phenylene)bisbenzoxazole was determined to be 5.499 ± 0.001 dimensionless at 25°C. On the basis of this value, test substance 2,2'-(vinylenedi-p-phenylene)bisbenzoxazole can be considered to be hydrophobic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.499
at the temperature of:
25 °C

Additional information

The partition Coefficient n-octanol/water of test chemical 2,2'-(vinylenedi-p-phenylene)bisbenzoxazole (CAS No. 1533-45-5) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals (Experimental study report, 2018). A test item solution was prepared by accurately weighing 4 mg of test item and diluted with acetonitrile up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 5.4.The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were 4-Acetylpyridine, Acetophenone, 4-Methoxyphenol, Phenol, Benzene, Methyl benzoate, Benzyl Benzoate, 1,4-Dichlorobenzene, 1,2,4-Trichlorobenzene, Chlorobenzene, Bromobenzene, Acetanilide, 2-Nitrophenol, 2,6-Dichlorobenzonitrile, Diphenylamine, Cinnamyl alcohol, 4-Methylbenzyl alcohol, Benzyl alcohol, Phenoxyacetic acid, Cinnamic Acid, 3-Methylbenzoic acid, Dodecanoic acid, Toluene, Ethylbenzene, n-Butylbenzene, Allyl phenyl ether, DDT having Pow value ranging from 0.5 to 6.5. The Log Pow value of the test substance 2,2'-(vinylenedi-p-phenylene)bisbenzoxazole was determined to be 5.499 ± 0.001 dimensionless at 25°C. On the basis of this value, test substance 2,2'-(vinylenedi-p-phenylene)bisbenzoxazole can be considered to be hydrophobic in nature.