Isopentyl propionate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

26-09-2017

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 3-Methylbutyl propanoate by HPLC method

GLP compliance:

not specified

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

3.365

Temp.:

25 °C

Remarks on result:

other: test chemical is hydrophilic nature

Tables:

Reference substance	Log Pow	Rt1	Rt2	Rt3	Mean Rt± S.D.	k	Log k
Formamide	NA	0.897	0.899	0.9	0.898±0.002	0	0
Butanone	0.3	1.505	1.509	NA	1.507±0.003	0.6781	-0.1687
Acetophenone	1.7	1.45	1.46	NA	1.455±0.007	0.455	-0.342
Benzophenone	3.2	2.448	2.393	NA	2.4205±0.039	1.695	0.2292
4-Methoxyphenol	1.3	1.219	1.222	NA	1.2205±0.002	0.3591	-0.4448
Phenol	1.5	1.279	1.278	NA	1.2785±0.001	0.4237	-0.3729
Benzene	2.1	1.501	1.504	NA	1.5025±0.002	0.6731	-0.1719
Biphenyl	4	4.714	4.743	NA	4.7285±0.021	4.2655	0.63
Methylbenzoate	2.1	1.759	1.754	NA	1.7565±0.004	0.956	-0.0195
BenzylBenzoate	4	4.047	4.014	NA	4.0305±0.023	3.488	0.5426
1,4-Dichlorobenzene	3.4	3.447	3.497	NA	3.472±0.035	2.866	0.4573
1,2,4-Trichlorobenzene	4.2	5.617	5.609	NA	5.613±0.006	5.25	0.7202
2,6-Diphenylpyridine	4.9	6.987	7.005	NA	6.996±0.013	6.79	0.8319
Bromobenzene	3	2.771	2.762	NA	2.7665±0.006	2.08	0.3181
2,3-Dichloroaniline	2.8	1.823	1.826	NA	1.8245±0.002	1.031	0.0133
Triphenylamine	5.7	15.592	15.706	NA	15.649±0.081	16.426	1.2155
4-Acetylpyridine	0.5	1.129	1.13	NA	1.1295±0.001	0.2577	-0.5889
Acetanilide	1	1.224	1.225	NA	1.2245±0.001	0.3635	-0.4395
2-Nitrophenol	1.8	1.502	1.511	NA	1.5065±0.006	0.6776	-0.169
Nitrobenzene	1.9	1.567	1.564	NA	1.539±0.002	0.7138	-0.1464
2,6-Dichlorobenzonitrile	2.6	1.799	1.804	NA	1.8015±0.004	1.006	0.0026
Diphenylamine	3.4	2.739	2.753	NA	2.746±0.010	2.057	0.3132
Cinnamyl alcohol	1.9	1.361	1.369	NA	1.365±0.006	0.52	-0.284
Benzyl alcohol	1.1	1.3	1.295	NA	1.2975±0.004	0.4448	-0.3518
Toluene	2.7	2.685	2.69	NA	2.6875±0.004	1.9927	0.2994
Ethyl benzene	3.2	3.61	3.599	NA	3.6045±0.008	3.01	0.4786
n-Butylbenzene	4.6	7.963	7.966	NA	7.9645±0.002	7.8691	0.8959
DDT	6.5	21.177	21.529	NA	21.353±0.249	22.778	1.3575
Naphthalene	3.6	3.263	3.278	NA	3.2705±0.011	2.641	0.4218
Diphenyl ether	4.2	4.366	4.378	NA	4.372±0.008	3.8685	0.5875
Allyl phenyl ether	2.9	2.649	2.635	NA	2.642±0.010	1.942	0.2882

 

Test substance		K	Log k	Log Pow by Generalized Calibration Graph	Mean of Log Pow ± S.D.
Rt1	3.037	2.379	0.376	3.362	3.365 ± 0.0
Rt2	3.047	2.391	0.379	3.367

Conclusions:

The partition coefficient (n-octanol/water) of test substance 3-Methylbutyl propanoate was determined as per the HPLC method
(OECD Guideline-117). The Log Pow value was determined to be 3.365 dimensionless at 25°C.

Executive summary:

The partition Coefficient n-octanol/water of test chmeical 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 0.3 to 6.5.The Log Pow value was determined to be 3.365 ± 0.004 dimensionless at 25°C.

This value indicates that the substance is hydrophilic in nature.

Description of key information

The partition Coefficient n-octanol/water of test chmeical 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 0.3 to 6.5.The Log Pow value was determined to be 3.365 ± 0.004 dimensionless at 25°C.This value indicates that the substance is hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):

3.365

at the temperature of:

25 °C

Additional information

The partition Coefficient n-octanol/water of test chmeical 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 0.3 to 6.5.The Log Pow value was determined to be 3.365 ± 0.004 dimensionless at 25°C.This value indicates that the substance is hydrophilic in nature.

Based on the available data from peer reviewed journal, the partition coefficient (log Pow) value of the substance 3-Methylbutyl propanoate was determined to be 2.9.

Additional supporting study from authoritative and modeling databases indicates that the partition coefficient (log Pow) value of the substance 3-Methylbutyl propanoate was estimated to be 2.76.

Thus, on the basis of logPow value, chemical 3 -Methylbutyl propanoate can be considered to be hydrophilic in nature.