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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 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 1-phenylethan-1-ol (CAS No. 98-85-1) 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): 1-phenylethan-1-ol
- Common name: alpha-methylbenzyl alcohol
- Molecular formula: C12H12O
- Molecular weight: 122.166 g/mol
- Smiles notation: c1(ccccc1)C(C)O
- InChl: 1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
- Substance type: Organic
- Physical state: Liquid
- Batch No./ Lot no.: 10207187
- Physical Appearance: Clear colourless liquid
- Purity: Assay (GC): 99.8%
- Stability: Stable in recommended storage conditions
- Storage Conditions: 1. 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:
6.2
Temp.:
25 °C
Remarks on result:
other: LogKow was reported to be 1.636± 0.003.
Details on results:
The Partition coefficient (Pow) of the 1-phenylethan-1-ol (CAS No. 98-85-1) was determined to be 1.636 ± 0.003 at 25°C

Test substance

K

LogK

Log Pow by Generalized Calibration Graph

Mean of logPow ± S.D

Tr1

1.204

0.280

-0.552

1.638

1.636± 0.003

Tr2

1.203

0.279

-0.554

1.634

Conclusions:
The partition coefficient(n-octanol/water) of test substance 1-phenylethan-1-ol (CAS No. 98-85-1)was determined as per the HPLC method (OECD Guideline-17). The Log Pow value was determined to be 1.636 ± 0.003 at 25°C.
Executive summary:

The partition Coefficient n-octanol/water of test chemical 1-phenylethan-1-ol (CAS No. 98-85-1) 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 pipetting 4 microlitre of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 404.8 mg/l(calculated according to its density).The pH of test substance was 6.2. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared . The reference substances were Benzene, Biphenyl, Cinnamyl alcohol, 4-Methylbenzyl alcohol, Benzyl alcohol, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene, Allyl phenyl ether having Pow value ranging from 1.1 to 4.6. The Log Pow value of the test substance 1-phenylethan-1-ol was determined to be 1.636 ± 0.003 dimensionless at 25°C. On the basis of this value, test substance 1-phenylethan-1-ol can be considered to be hydrophillic in nature.

Description of key information

Based on the available data from study report,the partition Coefficient n-octanol/water of chemical 1-phenylethan-1-ol (CAS No. 98-85-1) 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 pipetting 4 microlitre of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 404.8 mg/l (calculated according to its density).The pH of test substance was 6.2.The reference substances were chosen according to Functional similarity with the test substance and calibration graph was prepared. The reference substances were Benzene, Biphenyl, Cinnamyl alcohol, 4-Methylbenzyl alcohol, Benzyl alcohol, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene, Allyl phenyl ether having Pow value ranging from 1.1 to 4.6. The Log Pow value of the test chemical 1-phenylethan-1-ol was determined to be 1.636 ± 0.003 at 25°C. On the basis of this value, the test substance 1-phenylethan-1-ol can be considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
1.636
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 chemical 1-phenylethan-1-ol (CAS No. 98-85-1) 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 pipetting 4 microlitre of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 404.8 mg/l (calculated according to its density).The pH of test substance was 6.2.The reference substances were chosen according to Functional similarity with the test substance and calibration graph was prepared. The reference substances were Benzene, Biphenyl, Cinnamyl alcohol, 4-Methylbenzyl alcohol, Benzyl alcohol, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene, Allyl phenyl ether having Pow value ranging from 1.1 to 4.6. The Log Pow value of the test chemical 1-phenylethan-1-ol was determined to be 1.636 ± 0.003 at 25°C.

In a supportingstudy from authoritative and modelling databases,the partition coefficient (log Pow) value of the substance 1-phenylethan-1-ol was determined to be 1.42.

Additional studyfrom handbook, peer reviewed journal, authoritative and modelling databases indicates that the octanol waterpartition coefficient (log Pow) value of the substance 1-phenylethan-1-ol was estimated to be 1.49.

Thus, based on the available information, the logPow valueof the test substance 1-phenylethan-1-ol ranges from 1.42 to 1.636, respectively. On the basis of this value, chemical 1-phenylethan-1-ol can be considered to be hydrophilic in nature.