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EC number: 216-245-3 | CAS number: 1533-45-5
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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
- 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.
- 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.
Reference
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 |
|
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.
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