Isopropyl 4-hydroxybenzoate

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:

To determine octanol water partition coefficient of test chemical Isopropyl 4-hydroxybenzoate(CAS No.4191-73-5) by HPLC method

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 (as cited in study report): isopropyl 4-hydroxybenzoate
- Molecular formula : C10H12O3
- Molecular weight : 180.202 g/mol
- Smiles notation : c1(C(OC(C)C)=O)ccc(O)cc1
- InChl : 1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3
- Substance type:Organic
- Physical state:Solid

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

2.316

Temp.:

25 °C

Remarks on result:

other: test chemical is hydrophilic nature

Tables: 1:

Reference substance	Log Pow	Rt1	Rt2	Rt3	Mean Rt ± S.D.	k	Log k
Formamide	NA	0.977	0.922	0.922	0.94±0.032	0	0
4-Methoxyphenol	1.3	1.108	1.107	NA	1.1075±0.001	0.1778	-0.7501
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
Biphenyl	4	2.822	2.841	NA	2.8315±0.013	2.011	0.3034
Methyl benzoate	2.1	1.552	1.553	NA	1.5525±0.001	0.651	-0.1864
Benzyl Benzoate	4	2.465	2.471	NA	2.468±0.004	1.6246	0.2107
Cinnamic Acid	2.1	1.018	1.015	NA	1.0165±0.002	0.081	-1.0915
Toluene	2.7	2.103	2.104	NA	2.1035±0.001	1.237	0.0924
Ethylbenzene	3.2	2.519	2.527	NA	2.523±0.006	1.6831	0.2261
n-Butylbenzene	4.6	4.454	4.463	NA	4.4585±0.006	3.741	0.573
Naphthalene	3.6	2.388	2.393	NA	2.3905±0.004	1.5422	0.1881
Allyl phenyl ether	2.9	1.982	1.987	NA	1.9845±0.004	1.1104	0.0455

Table 2:

Test substance		K	Log K	Log Pow by Generalized Calibration Graph	Mean of Log Pow ± S.D.
Rt1	1.33	0.414	-0.383	2.316	2.316± 0.000
Rt2	1.33	0.414	-0.383	2.316

Conclusions:

The partition coefficient (n-octanol/water) of test substance Isopropyl 4-hydroxybenzoate (CAS No.4191-73-5) was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 2.316 ± 0.000 dimensionless at 25°C.

Executive summary:

The partition Coefficient n-octanol/water of Isopropyl 4-hydroxybenzoate (CAS No.4191-73-5) 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 having Pow value ranging from 1.3 to 4.6 The Log Pow value was determine to be 2.316 ± 0.000 at 25°C.

This value indicates that the substance is hydrophilic in nature.

Description of key information

The partition Coefficient n-octanol/water of Isopropyl 4-hydroxybenzoate (CAS No.4191-73-5) 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 having Pow value ranging from 1.3 to 4.6 The Log Pow value was determine to be 2.316 ± 0.000 at 25°C. This value indicates that the substance is hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):

2.316

at the temperature of:

25 °C

Additional information

The partition Coefficient n-octanol/water of Isopropyl 4-hydroxybenzoate (CAS No.4191-73-5) 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 having Pow value ranging from 1.3 to 4.6 The Log Pow value was determine to be 2.316 ± 0.000 at 25°C. This value indicates that the substance is hydrophilic in nature.

Data from various authoritative databases and peer reviewed journals suggests that the estimated octanol water partition coefficient (log Pow) of isopropyl paraben was 2.91.