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:
Experimental test result performed using standard test guidelines
Qualifier:
according to
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.