1-bromo-4-fluorobenzene

Partition coefficient

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:

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-bromo-4-fluorobenzene(CAS No.460-00-4) 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 the test material: 1-bromo-4-fluorobenzene
- Molecular formula: C6H4BrF
- Molecular weight: 175.01 g/mol
- Smiles notation: Fc(ccc(c1)Br)c1
- Substance type: Organic
- Physical state: Liquid

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

3.018

Temp.:

25 °C

Remarks on result:

other: test chemical is hydrophilic in nature

Details on results:

The Partition coefficient (Pow) of the test chemical was determined to be 3.018 ± 0.001 at 25°C.

Tables 1:

Test substance		K	Log k	Log Pow by Generalized Calibration Graph	Mean of Log Pow ± S.D.
Rt1	2.161	1.299	0.114	3.019	3.018±0.001
Rt2	2.160	1.298	0.113	3.018

Table 2:

Reference substance	Log Pow	Rt1	Rt2	Rt3	Mean Rt ± S.D.	k	Log k
Formamide	NA	0.977	0.922	0.922	0.940 ±0.001	0	0
Phenol	1.5	1.15	1.149	NA	1.1495±0.001	0.2224	-0.6529
Benzene	2.1	1.771	1.775	NA	1.773±0.003	0.886	-0.0526
1,4-Dichlorobenzene	3.4	2.57	2.572	NA	2.571±0.001	1.734	0.239
Chlorobenzene	2.8	2.024	2.03	NA	2.027±0.004	1.155	0.0626
Bromobenzene	3	2.144	2.151	NA	2.1475±0.005	1.2838	0.1085
2-Nitrophenol	1.8	1.366	1.369	NA	1.3675±0.002	0.4543	-0.3427
Nitrobenzene	1.9	1.454	1.458	NA	1.456±0.003	0.5484	-0.2609
1,2,4-Trichlorobenzene	4.2	3.502	3.492	NA	3.497±0.007	2.719	0.4344

Conclusions:

The partition coefficient (n-octanol/water) of test substance 1-bromo-4-fluorobenzene(CAS No.460-00-4) was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 3.018 dimensionless at 25°C.

Executive summary:

The partition Coefficient n-octanol/water of test chemical 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 1.5 to 4.2.The Log Pow value was determined to be 3.018 ± 0.001at 25°C. By considering this log Kow value test chemical is considered to be hydrophilic in nature.

Description of key information

The partition Coefficient n-octanol/water of test chemical 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 1.5 to 4.2.The Log Pow value was determined to be 3.018 ± 0.001at 25°C. By considering this log Kow value test chemical is considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):

3.018

at the temperature of:

25 °C

Additional information

The partition Coefficient n-octanol/water of test chemical 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 1.5 to 4.2.The Log Pow value was determined to be 3.018 ± 0.001at 25°C. By considering this log Kow value test chemical is considered to be hydrophilic in nature.

 

Information from various authoritative databases, handbooks and peer reviewed articles suggests that the octanol water partition coefficient of the test chemical lies in the range of 2.9 - 3.4. The octanol water partition coefficient used for the chemical safety assessment of 1 -bromo-4 -fluorobenzene is 3.08, which falls in the above the range.

By considering this log Kow value test chemical is considered to be hydrophilic in nature.