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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
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material (as cited in study report): Phenol, methylstyrenated [CAS no. 68512-30-1] (Novares LA 300)
- Substance type: homogeneous mixture of oligomers and alkylation products
- Purity test date: no data
- Production date: 2009-02-31
- Batch No.: 28166
- Composition of test material: composition is specified in IUCLID Sect. 13 - Assessment reports under Certificate of Analysis_Novares LA 300_phenol, methylstyrenated
- Expiration date of the batch: 2011-12-31
- Stability under test conditions: H2O; EtOH; acetone; CH3CN; DMSO: 96h
- Storage condition of test material: Room temperature (20 +/- 5°C)
Type:
log Pow
Partition coefficient:
3.627
Temp.:
25 °C
pH:
5.5
Remarks on result:
other: Peak 1; sd: +/-0.007
Type:
log Pow
Partition coefficient:
5.75
Temp.:
25 °C
pH:
5.5
Remarks on result:
other: Peak 4; sd: +/- 0.005
Type:
log Pow
Partition coefficient:
6.145
Temp.:
25 °C
pH:
5.5
Remarks on result:
other: Peak 5; sd: +/- 0.004
Type:
log Pow
Partition coefficient:
> 6.2
Temp.:
25 °C
pH:
5.5
Remarks on result:
other: Peak 7
Details on results:
The values listed in the table below are the mean ± standard deviation of three independent determinations. The last small and large peak (peaks 6 and 7) lay outside the range of the method. Therefore the log POW of these peaks 6 and 7 should be stated as > 6.2.
As peak 2, 3 and 6 showed a relative area < 5%, they were considered as minor peaks.
Although area is not necessarily correlated to absolute concentration if a UV detector is used, it is supposed that the test item Novares LA 300 consists mainly of the peaks 1, 4, 5, and 7. Taking into account all four major peaks, a range of log POW between 3.672 and 6.297 was determined
(maximum of range is extrapolated; no reference item with log POW > 6.2 is mentioned in the guideline).

Tables are excerpts from the original report.

The chromatogram of the test item revealed seven peaks: four large and three small peaks (see Attached Document).

With the calibration function log K versus log POW, the corresponding log POWs were determined with:

Peak

Mean Area
[mAU*min]

Rel. Area %

Mean retention time [min]

Log POW+sd

1

85.3807

14.02

5.701

3.672 ± 0.007

2

1.7543

0.29

6.812

3.945 ± 0.007

3

2.1134

0.35

26.470

5.750 ± 0.006

4

230.2626

37.82

31.317

5.957 ± 0.005

5

157.9556

25.94

36.555

6.145 ± 0.004

6

2.3566

0.39

39.590

6.242 ± 0.004

7

127.5514

20.95

41.419

6.297 ± 0.004

Table 9.1‑a           Retention times of reference items

Compound

RT1

RT2

RT3

RT4

RT5

RT6

min.

min.

min.

min.

min.

min.

Thio urea

1.502

1.502

1.499

1.503

1.503

1.504

Acetophenone

2.259

2.263

2.263

2.266

2.265

2.266

Naphthalene

5.394

5.406

5.441

5.441

5.415

5.440

Diphenylether

7.183

7.204

7.262

7.275

7.217

7.262

Phenanthrene

10.176

10.201

10.294

10.325

10.243

10.301

Fluoranthene

14.084

14.137

14.251

14.330

14.196

14.289

Triphenylamine

24.813

24.954

25.200

25.379

25.061

25.250

DDT

35.215

35.491

35.882

35.958

35.679

35.939

Table 9.1‑b           Capacity factors (K) of reference items

Compound

Retention Time
Mean

Retention Time
Stand. Dev.

Retention Time
Relative Stand. Dev.

K

min.

min.

%

Thio urea

1.502*

0.002

0.115

-

Acetophenone

2.264

0.003

0.117

0.5069

Naphthalene

5.423

0.021

0.381

2.6100

Diphenylether

7.234

0.038

0.519

3.8156

Phenanthrene

10.257

0.060

0.582

5.8279

Fluoranthene

14.215

0.093

0.657

8.4627

Triphenylamine

25.110

0.207

0.826

15.7155

DDT

35.694

0.295

0.827

22.7617

* Dead time is 1.502 ± 0.002 minutes, with RSD 0.115 %.

Table 9.1‑c           

Log K and log POWof reference items

Compound

log K

log POW

Acetophenone

-0.2950

1.70

Naphthalene

0.4166

3.60

Diphenylether

0.5816

4.20

Phenanthrene

0.7655

4.50

Fluoranthene

0.9275

4.70

Triphenylamine

1.1963

5.70

DDT

1.3572

6.20

Description of key information

Due to the nature of the product, there is a range of log Pows. The range for the substance oligomerisation and alkylation reaction products of 2-phenylpropene and phenol (OAPP) (previous name: phenol, methylstyrenated) begins at 3.6 and extends to beyond 6.3 at 25°C.

Key value for chemical safety assessment

Log Kow (Log Pow):
6.3
at the temperature of:
25 °C

Additional information

A study according to OECD TG 117 was conducted on the substance oligomerisation and alkylation reaction products of 2-phenylpropene and phenol (previous name: phenol, methylstyrenated) to determine the log Pow. Due to the nature of the product, there is a range of log Pows. The range begins at about 3.6 and extends to beyond 6.3 at 25 °C. Read-across has indicated that these data are similar to that of cumylphenol (log Pow 3.8) and dicumylphenol (log Pow 6.73).