Registration Dossier

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

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 2,3 Xylenol (CAS No.526-75-0) 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: 2,3 Xylenol
- Molecular formula: C8H10O
- Molecular weight: 122.1644 g/mol
- Smiles notation: Oc(c(c(cc1)C)C)c1
- InChl: 1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3
- Batch No./ Lot no.: 0001
- Physical Appearance: reddish brown crystals
- 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:
2.115
Temp.:
25 °C
pH:
6.6
Remarks on result:
other: Log Pow reported as 2.115 ± 0.002

Table 1: Results of test substance

Test substance

K

Log k

Log Pow

by Generalized Calibration Graph

Mean of Log Pow± S.D.

tR1

1.391

0.479

-0.319

2.114

2.115 ± 0.002

 

tR2

1.392

0.480

-0.318

2.116

Conclusions:
The partition coefficient(n-octanol/water) of test substance 2,3-xylenol (CAS No. 526-75-0) was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 2.115 ± 0.002 at 25°C.
Executive summary:

The partition Coefficient n-octanol/water of 2,3-xylenol(CAS No.526-75-0) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals.The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared . The reference substances were 4-Methoxyphenol, Phenol, Benzene, Biphenyl, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene, Allyl phenyl ether having Pow value ranging from 1.3 to 4.6 The Log Pow value was determined to be 2.115 ± 0.002 at 25°C.

Description of key information

The partition Coefficient n-octanol/water of test chmeical 2,3-dimethylphenol (526-75-0) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared.

The reference substances were having Pow value ranging from 1.3 to 4.6.The Log Pow value was determined to be 2.115 ± 0.002 dimensionless at 25°C.This value indicates that the substance is hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.115
at the temperature of:
25 °C

Additional information

In an experimental key study, the partition Coefficient n-octanol/water of 2,3-xylenol(CAS No.526-75-0) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals (Sustainability Support Service (Europe) AB, Study no. 526-75-0/01/2017/POW, 2017). The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared. The reference substances were 4-Methoxyphenol, Phenol, Benzene, Biphenyl, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene, Allyl phenyl ether having Pow value ranging from 1.3 to 4.6 The Log Pow value was determined to be 2.115 ± 0.002 at 25°C.This value indicates that the substance is hydrophilic in nature.

Supporting data from handbooks and authoritative databases suggests that the experimental octanol water partition coefficient (logPow) of 2,3 -dimethylphenol was 2.48 whereas the estimated octanol water partition coefficient (logPow) of 2,3 -dimethylphenol was 2.61

Thus, experimental and estimated values indicate that 2,3 -dimethylphenol is hydrophillic in nature, which is also supported by its solubility in water.