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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:
Data is from experimental study performed using standard OECD 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 chemical 4'-Cyanoacetophenone (CAS No. 1443-80-7) was determined by the Reverse Phase High Performance Liquid Chromatography 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): 4'-Cyanoacetophenone
- Molecular formula : C9H7NO
- Molecular weight : 145.16 g/mol
- Smiles notation : CC(=O)c1ccc(C#N)cc1
- InChl : 1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3
- Substance type: Organic
- Physical state: Solid
- Batch No./ Lot no.: 10186196
- Physical Appearance: light yellow to yellow-beige crystalline powder
- Stability: Stable in recommended storage conditions
- Storage Conditions: Ambient Temp (23 to 27 °C) √ (Store in a cool place. Keep containers tightly closed in a dry and well ventilated place)
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
1.531
Temp.:
25 °C
pH:
5.5
Remarks on result:
other: Log Pow value reported as 1.531±0.000
Details on results:
The Partition coefficient (Pow) of the 4'-cyanoacetophenone (CAS No. 1443-80-7)was determined to be 1.531 ± 0.000 at 25°C

Table 1: Results of test substance

Test substance

K

Log k

Log Pow

by Generalized Calibration Graph

Mean of Log Pow± S.D.

tR1

1.258

0.338

-0.471

1.531

1.531 ± 0.000

 

tR2

1.258

0.338

-0.471

1.531

Conclusions:
The partition coefficient(n-octanol/water) of test substance 4'-cyanoacetophenone (CAS No. 1443-80-7)was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 1.531 ± 0.000 at 25°C.
Executive summary:

The partition Coefficient n-octanol/water of chemical 4'-cyanoacetophenone (CAS No. 1443-80-7) was determined by the Reverse Phase High Performance Liquid Chromatography 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 5.5. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared was prepared. The reference substances were Acetophenone, Benzophenone, Phenol, Benzene, 4 -Acetylpyridine, 2 -Nitrophenol, Nitrobenzene having Pow value ranging from 0.5 to 3.2.The Log Pow value was determined to be 1.531 ± 0.000 at 25°C.On the basis of this value, the test substance 4'-cyanoacetophenone can be considered to be hydrophilic in nature.

Description of key information

Based on the available data from experimental study report,the partition Coefficient n-octanol/water of chemical 4'-cyanoacetophenone (CAS No. 1443-80-7) was determined by the Reverse Phase High Performance Liquid Chromatography 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 5.5. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared was prepared. The reference substances were Acetophenone, Benzophenone, Phenol, Benzene, 4 -Acetylpyridine, 2 -Nitrophenol, Nitrobenzene having Pow value ranging from 0.5 to 3.2.The Log Pow value was determined to be 1.531 ± 0.000 at 25°C.On the basis of this value, the test substance 4'-cyanoacetophenone can be considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
1.531
at the temperature of:
25 °C

Additional information

Based on the available data in a key studyfrom experimental study report,the partition Coefficient n-octanol/water of chemical 4'-cyanoacetophenone (CAS No. 1443-80-7) was determined by the Reverse Phase High Performance Liquid Chromatography 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 Log Pow value was determined to be 1.531 ± 0.000 at 25°C.

In a supporting study from handbook, authoritative databases and secondary source, the partition coefficient (log Pow) value of the substance 4'-Cyanoacetophenone was determined to be 1.22.

Thus, based on the available information, the logPow valueof the test substance 4'-Cyanoacetophenone ranges from 1.22 to 1.531, respectively. On the basis of this value, chemical 4'-Cyanoacetophenone can be considered to be hydrophilic in nature.