3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-N,N,N-trimethylanilinium chloride

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 3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1Hpyrazol-4-yl)azo]-N,N,N-trimethylanilinium chloride (CAS No. 68391-31-1 ) 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:

1.14

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 1.140± 0.000 at 25°C

Table 1:
Reference substance	Log Pow	Rt1	Rt2	Rt3	Mean Rt ± S.D.	k	Log k
Formamide	NA	0.977	0.922	0.922	0.940±0.000	0	0
Butanone	0.3	1.502	1.5	NA	1.501±0.001	0.5968	-0.2242
Acetophenone	1.7	1.354	1.353	NA	1.3535±0.001	0.4394	-0.3571
Benzophenone	3.2	1.974	1.979	NA	1.9765±0.004	1.1019	0.0421
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
1,4-Dichlorobenzene	3.4	2.57	2.572	NA	2.571±0.001	1.734	0.239
1,2,4-Trichlorobenzene	4.2	3.502	3.492	NA	3.497±0.007	2.719	0.4344
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
4-Acetylpyridine	0.5	1.076	1.077	NA	1.0765±0.001	0.1448	-0.8391
Acetanilide	1	1.081	1.082	NA	1.0815±0.001	0.1501	-0.8236
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
2,6-Dichlorobenzonitrile	2.6	1.709	1.705	NA	1.707±0.003	0.8153	-0.0887
Diphenylamine	3.4	2.113	2.112	NA	2.1125±0.001	1.2466	0.0957
Cinnamyl alcohol	1.9	1.219	1.221	NA	1.22±0.001	0.2974	-0.5267
4-Methylbenzyl alcohol	1.6	1.103	1.101	NA	1.102±0.001	0.1719	-0.7647
Benzyl alcohol	1.1	1.129	1.127	NA	1.128±0.001	0.1996	-0.6998
Phenoxyacetic acid	1.4	0.884	0.883	NA	0.8835±0.001	-0.0604	-1.2187
Cinnamic Acid	2.1	1.018	1.015	NA	1.0165±0.002	0.081	-1.0915
Dodecanoic acid	4.2	3.001	2.845	NA	2.923±0.110	2.1085	0.324
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
Diphenyl ether	4.2	2.706	2.728	NA	2.717±0.016	1.889	0.2762
Allyl phenyl ether	2.9	1.982	1.987	NA	1.9845±0.004	1.1104	0.0455
DDT	6.5	8.425	8.427	NA	8.426±0.001	7.96	0.9009

Table 2:

Test substance		K	Log k	Log Pow by Generalized Calibration Graph	Mean of Log Pow ± S.D.
Rt1	0.792	-0.157	-0.803	1.140	1.140± 0.000
Rt2	0.792	-0.157	-0.803	1.140

 

Conclusions:

The partition coefficient (n-octanol/water) of test substance 3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-N,N,N-trimethylanilinium chloride (CAS No. 68391-31-1)was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 1.140± 0.000 at 25°C.

Executive summary:

The partition Coefficient n-octanol/water of 3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-N,N,N-trimethylanilinium chloride(CAS No.68391-31-1) 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 Butanone, Acetophenone, Benzophenone, 4-Methoxyphenol, Phenol, Benzene, Biphenyl, Methyl benzoate, Benzyl Benzoate, 1,4-Dichlorobenzene, 1,2,4-Trichlorobenzene, Chlorobenzene, Bromobenzene, 2,3-Dichloroaniline, 4-Acetylpyridine, Acetanilide, 2- Nitrophenol, Nitrobenzene, 2,6-Dichlorobenzonitrile, Diphenylamine, Cinnamyl alcohol, 4-Methylbenzyl alcohol, Benzyl alcohol, Phenoxyacetic acid, Cinnamic Acid, Dodecanoic acid, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene, Diphenyl ether, Allyl phenyl ether, DDT having Pow value ranging from 0.3 to 6.5 The Log Pow value was determine to be 1.140± 0.000 at 25°C.

Description of key information

The partition Coefficient n-octanol/water of 3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-N,N,N-trimethylanilinium chloride(CAS No.68391-31-1) 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 Butanone, Acetophenone, Benzophenone, 4-Methoxyphenol, Phenol, Benzene, Biphenyl, Methyl benzoate, Benzyl Benzoate, 1,4-Dichlorobenzene, 1,2,4-Trichlorobenzene, Chlorobenzene, Bromobenzene, 2,3-Dichloroaniline, 4-Acetylpyridine, Acetanilide, 2- Nitrophenol, Nitrobenzene, 2,6-Dichlorobenzonitrile, Diphenylamine, Cinnamyl alcohol, 4-Methylbenzyl alcohol, Benzyl alcohol, Phenoxyacetic acid, Cinnamic Acid, Dodecanoic acid, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene, Diphenyl ether, Allyl phenyl ether, DDT having Pow value ranging from 0.3 to 6.5 The Log Pow value was determine to be 1.140± 0.000 at 25°C.

Key value for chemical safety assessment

Log Kow (Log Pow):

1.14

at the temperature of:

25 °C

Additional information

The partition Coefficient n-octanol/water of 3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-N,N,N-trimethylanilinium chloride(CAS No.68391-31-1) 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 Butanone, Acetophenone, Benzophenone, 4-Methoxyphenol, Phenol, Benzene, Biphenyl, Methyl benzoate, Benzyl Benzoate, 1,4-Dichlorobenzene, 1,2,4-Trichlorobenzene, Chlorobenzene, Bromobenzene, 2,3-Dichloroaniline, 4-Acetylpyridine, Acetanilide, 2- Nitrophenol, Nitrobenzene, 2,6-Dichlorobenzonitrile, Diphenylamine, Cinnamyl alcohol, 4-Methylbenzyl alcohol, Benzyl alcohol, Phenoxyacetic acid, Cinnamic Acid, Dodecanoic acid, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene, Diphenyl ether, Allyl phenyl ether, DDT having Pow value ranging from 0.3 to 6.5 The Log Pow value was determine to be 1.140± 0.000 at 25°C.