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Physical & Chemical properties

Partition coefficient

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Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2018-07-02 to 2018-07-03
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
OECD Guidelines 117 for Testing of Chemicals Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Test Item Name: Ocimene PQ
Chemical Name: Reaction mass of (Z)-3,7-dimethylocta-1,3,6,-triene and dipentene
Batch/Lot Number: A170524D
CAS Number: 3338-55-4/138-86-3
Appearance: Colorless liquid
Expiry Date: 06 June 2019
Purity: 100%
Storage Condition: Protected from humidity (tight closed container) and under inert gas
Safety Precautions: Routine safety precautions (gloves, goggles, face mask, lab coat) for unknown materials were applied to assure personnel health and safety.
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
>= 5.2 - <= 5.5
Temp.:
55 °C
Remarks on result:
other: See 'Remark'
Remarks:
Four compounds were detected with the 10.9 – 13.2 min retention times range with different UV intensities.
Details on results:
DETERMINATION OF DEAD-TIME
Thiourea was injected for the determination of dead-time.

CALIBRATION RESULTS
The reference compounds in the Reference Mixture were identified based on the retention times measured in the Reference Solutions. The known logPOW values were figured as a function of calculated log k and linear calibration curve was fitted.

RESULTS OF THE TEST ITEM
Four compounds were detected in the test item in the 10.9 – 13.2 min retention time range with different UV intensities. The logPOW of the Ocimene PQ is between 5.2 and 5.5.

DETERMINATION OF DEAD-TIME

Retention times of the thiourea

Component

tR(min)

Thiourea

1.660

1.660

1.660

Average

1.660

CALIBRATION RESULTS

Retention times (UV) of the reference compounds

Component

logPOW

tR-UV(min)

k

log k

4-Acetylpyridine

0.5

1.843

0.110

-0.958

1.843

0.110

-0.958

1.847

0.113

-0.948

Phenol

1.5

2.000

0.205

-0.689

1.997

0.203

-0.692

2.003

0.207

-0.685

4-Clorophenol

2.4

2.323

0.399

-0.399

2.320

0.398

-0.401

2.327

0.402

-0.396

2,3-Dichloroaniline

2.8

2.700

0.627

-0.203

2.700

0.627

-0.203

2.707

0.631

-0.200

Naphthalene

3.6

4.330

1.608

0.206

4.330

1.608

0.206

4.340

1.614

0.208

Phenanthrene

4.5

7.260

3.373

0.528

7.263

3.375

0.528

7.277

3.384

0.529

Triphenylamine

5.7

14.330

7.633

0.883

14.337

7.637

0.883

14.373

7.658

0.884

Summary of regression analysis

Regression Statistics

r value

0.9953

r square

0.9906

Corrected r square

0.9901

Standard error

0.1670

Observations

21

ANOVA

df

SS

MS

F

F significance

Regression

1

55.870

55.870

2003.06

1.004E-20

Residuals

19

0.530

0.028

Sum

20

56.4

 

 

 

Coefficients

Standard error

t value

p value

Lower 95%

Upper 95%

Intercept

3.2375

0.037

87.906

2.877E-26

3.160

3.315

logk

2.6603

0.059

44.756

1.004E-20

2.536

2.785

RESULTS OF THE TEST ITEM

Partition results of Ociment PQ

Component

tR(min)

k

logk

logPOW

logPOW-Mean

Ocimene PQ - Peak1

10.877

5.552

0.744

5.2

5.2

10.913

5.574

0.746

5.2

10.890

5.560

0.745

5.2

Ocimene PQ - Peak2

11.250

5.777

0.762

5.3

5.3

11.283

5.797

0.763

5.3

11.260

5.783

0.762

5.3

Ocimene PQ - Peak3

11.540

5.952

0.775

5.3

5.3

11.573

5.972

0.776

5.3

11.550

5.958

0.775

5.3

Ocimene PQ - Peak4

13.150

6.922

0.840

5.5

5.5

13.180

6.940

0.841

5.5

13.160

6.928

0.841

5.5
Conclusions:
The logPow of the Ocimene PQ is between 5.2 and 5.5.
Executive summary:

The octanol-water partition coefficient of Ocimene PQ was determined by HPLC according to OECD guideline 117. The logPow of the Ocimene PQ is between 5.2 and 5.5.

Description of key information

The octanol-water partition coefficient of Ocimene PQ was determined by HPLC according to OECD guideline 117. The logPow of the Ocimene PQ is between 5.2 and 5.5.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.5

Additional information