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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 Guideline.
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 chemical Diphenyl acetonitrile (CAS no. 86-29-3) 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 : Diphenyl acetonitrile
- Molecular formula : C14H11N
- Molecular weight : 193.248 g/mol
- Smiles notation : C(c1ccccc1)(c1ccccc1)C#N
- InChl : 1S/C14H11N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
- Substance type: Organic
- Physical state: Solid
- Batch No.: 0001
- Purity: 98%
- Physical Appearance: white powder
- Stability: Stable in recommended storage conditions
- Storage Conditions: Ambient Temp (23 to 27 °C)
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
2.759
Temp.:
25 °C
pH:
6.85
Remarks on result:
other: Log Pow value reported as 2.7589±0.002
Details on results:
The Partition coefficient (Pow) of the diphenyl acetonitrile (CAS No. 86-29-3) was determined to be 2.7589 ± 0.002 at 25°C

Test substance

 

K

Log k

Log Pow by Generalized Calibration

Graph

Mean of Log Pow ± S.D.

tR1

1.889

1.0080

0.0038

2.7603

2.7589± 0.002

tR2

1.887

1.0060

0.0029

2.7576

Conclusions:
The partition coefficient(n-octanol/water) of test substance diphenyl acetonitrile (CAS No. 86-29-3) was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 2.7589 ± 0.002 at 25°C.
Executive summary:

The partition Coefficient n-octanol/water of diphenyl acetonitrile (CAS No.86-29-3) 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 ACN up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 6.85. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared .The reference substances were Benzene, Biphenyl, 4-Acetylpyridine, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene having Pow value ranging from 0.5 to 4.6. The Log Pow value of test substance diphenyl acetonitrile was determined to be 2.7589 ± 0.002 at 25°C.

Description of key information

Based on the available data from study report,the partition Coefficient n-octanol/water of diphenyl acetonitrile (CAS No.86-29-3) 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 ACN up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 6.85. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared .The reference substances were Benzene, Biphenyl, 4-Acetylpyridine, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene having Pow value ranging from 0.5 to 4.6. The Log Pow value of test substance diphenyl acetonitrile was determined to be 2.7589 ± 0.002 at 25°C.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.75
at the temperature of:
25 °C

Additional information

Based on the available data in a key study from study report, the partition Coefficient n-octanol/water of diphenyl acetonitrile (CAS No.86-29-3) 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 ACN up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 6.85. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared .The reference substances were Benzene, Biphenyl, 4-Acetylpyridine, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene having Pow value ranging from 0.5 to 4.6. The Log Pow value of test substance diphenyl acetonitrile was determined to be 2.7589 ± 0.002 at 25°C.

In a supporting study from handbook, authoritative and modelling databases, the partition coefficient (log Pow) value of the substance diphenyl acetonitrile was estimated to be 3.2.

Additional study from modelling database indicates that the octanol water partition coefficient (log Pow) value of the substance diphenyl acetonitrile was estimated to be 3.3 ± 0.25.

In an another supporting study, the octanol water partition coefficient (log Pow) value of the substance diphenyl acetonitrile was estimated to be 2.77 using OPERA V1.02.

Thus, based on the available information, the logPow value of the test substance diphenyl acetonitrile ranges from 2.75 to 3.3, respectively.