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Partition coefficient

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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 Reaction mass of 3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl- & acetate by HPLC method
GLP compliance:
not specified
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- IUPAC name: Reaction mass of 3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl- & acetate- Moelcular formula: C23H26N3.C2H3O2- Molecular weight: 403.5231 g/mol- Inchi: 1S/C23H26N3.C2H4O2/c1-23(2)20-8-5-6-9-21(20)26(4)22(23)15-12-18-10-13-19(14-11-18)25(3)17-7-16-24;1-2(3)4/h5-6,8-15H,7,17H2,1-4H3;1H3,(H,3,4)/q+1;/p-1- Substance type: Organic- Physical state: liquid
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
1.529
Temp.:
25 °C
Remarks on result:
other: test chemical is hydrophilic nature

Table no 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

Butanone

0.3

1.502

1.5

NA

1.501±0.001

0.5968

-0.2242

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

Benzyl alcohol

1.1

1.129

1.127

NA

1.128±0.001

0.1996

-0.6998

4-Methoxyphenol

1.3

1.108

1.107

NA

1.1075±0.001

0.1778

-0.7501

Phenoxy acetic acid

1.4

0.884

0.883

NA

0.8835±0.001

-0.0604

-1.2187

Phenol

1.5

1.15

1.149

NA

1.1495±0.001

0.2224

-0.6529

4-Methylbenzylalcohol

1.6

1.103

1.101

NA

1.102±0.001

0.1719

-0.7647

Acetophenone

1.7

1.354

1.353

NA

1.3535±0.001

0.4394

-0.3571

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

Cinnamyl alcohol

1.9

1.219

1.221

NA

1.22±0.001

0.2974

-0.5267

Benzene

2.1

1.771

1.775

NA

1.773±0.003

0.886

-0.0526

Methyl benzoate

2.1

1.552

1.553

NA

1.5525±0.001

0.651

-0.1864

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

2,6-Dichlorobenzonitrile

2.6

1.709

1.705

NA

1.707±0.003

0.8153

-0.0887

Chlorobenzene

2.8

2.024

2.03

NA

2.027±0.004

1.155

0.0626

2,3-Dichloroaniline

2.8

1.619

1.629

NA

1.624±0.007

0.7271

-0.1384

Allylphenylether

2.9

1.982

1.987

NA

1.9845±0.004

1.1104

0.0455

Bromobenzene

3

2.144

2.151

NA

2.1475±0.005

1.2838

0.1085

Benzophenone

3.2

1.974

1.979

NA

1.9765±0.004

1.1019

0.0421

Ethylbenzene

3.2

2.519

2.527

NA

2.523±0.006

1.6831

0.2261

1,4-Dichlorobenzene

3.4

2.57

2.572

NA

2.571±0.001

1.734

0.239

Diphenylamine

3.4

2.113

2.112

NA

2.1125±0.001

1.2466

0.0957

Naphthalene

3.6

2.388

2.393

NA

2.3905±0.004

1.5422

0.1881

Biphenyl

4

2.822

2.841

NA

2.8315±0.013

2.011

0.3034

Benzyl Benzoate

4

2.465

2.471

NA

2.468±0.004

1.6246

0.2107

1,2,4-Trichlorobenzene

4.2

3.502

3.492

NA

3.497±0.007

2.719

0.4344

Dodecanoic acid

4.2

3.001

2.845

NA

2.923±0.110

2.1085

0.324

Dipheny lether

4.2

2.706

2.728

NA

2.717±0.016

1.889

0.2762

n-Butylbenzene

4.6

4.454

4.463

NA

4.4585±0.006

3.741

0.573

DDT

6.5

8.425

8.427

NA

8.426±0.001

7.96

0.9009

Table no 2:

Test substance

K

Log K

Log Pow by generalizes calibration graph

Mean of Log Pow ± S.D.

Rt1

1.157

0.230

-0.637

1.522

1.529±0.010

Rt2

1.160

-0.234

-0.632

1.536

Conclusions:
The partition coefficient (n-octanol/water) of test substance Reaction mass of 3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl- & acetate was determined as per the HPLC method(OECD Guideline-117). The Log Pow value was determined to be 1.529 dimensionless at 25°C.
Executive summary:

The partition Coefficient n-octanol/water of test chemical Reaction mass of 3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl- & acetate 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 Butanone, 4-Acetylpyridine, Acetanilide, Benzyl alcohol, 4-Methoxyphenol, Phenoxyacetic acid, Phenol, 4-Methylbenzyl alcohol, Acetophenone, 2-Nitrophenol, Nitrobenzene, Cinnamyl alcohol, Benzene, Methyl benzoate, Cinnamic Acid, Toluene, 2,6-Dichlorobenzonitrile, Chlorobenzene, 2,3-Dichloroaniline, Allyl phenyl ether, Bromobenzene, Benzophenone, Ethylbenzene, 1,4-Dichlorobenzene, Diphenylamine, Naphthalene, Biphenyl, Benzyl Benzoate, 1,2,4-Trichlorobenzene, Dodecanoic acid, Diphenyl ether, n-Butylbenzene, DDT, having Pow value ranging from 0.3 to 6.5

The Log Pow value was determined to be 1.529 dimensionless at 25°C. This value indicates that the substance Reaction mass of 3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl- & acetate is hydrophilic in nature.

Description of key information

The partition coefficient (n-octanol/water) of test substance Reaction mass of 3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl- & acetate was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 1.529 dimensionless at 25°C.

Key value for chemical safety assessment

Log Kow (Log Pow):
1.529
at the temperature of:
25 °C

Additional information

The partition Coefficient n-octanol/water of test chemical Reaction mass of 3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl- & acetate 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 Butanone, 4-Acetylpyridine, Acetanilide, Benzyl alcohol, 4-Methoxyphenol, Phenoxyacetic acid, Phenol, 4-Methylbenzyl alcohol, Acetophenone, 2-Nitrophenol, Nitrobenzene, Cinnamyl alcohol, Benzene, Methyl benzoate, Cinnamic Acid, Toluene, 2,6-Dichlorobenzonitrile, Chlorobenzene, 2,3-Dichloroaniline, Allyl phenyl ether, Bromobenzene, Benzophenone, Ethylbenzene, 1,4-Dichlorobenzene, Diphenylamine, Naphthalene, Biphenyl, Benzyl Benzoate, 1,2,4-Trichlorobenzene, Dodecanoic acid, Diphenyl ether, n-Butylbenzene, DDT, having Pow value ranging from 0.3 to 6.5

The Log Pow value was determined to be 1.529 dimensionless at 25°C.This value indicates that the substance Reaction mass of 3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl- & acetate is hydrophilic in nature.