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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
Februari 12- September 11, 2008
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Well conducted study, according to OECD guideline, purity is mentioned.
Reason / purpose:
reference to same study
Reason / purpose:
reference to other study
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
not specified
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
7.34
Temp.:
20 °C
Remarks on result:
other: calculated, extrapolated

HPLC K’ Values HPLC for DMHBP and standards

Compound

Log Kexp(avg)

Log Pow

Acetanilide

-0.459

1

Acetophenone

-0.158

1.7

Benzophenone

0.451

3.2

Benzyl Benzoate

0.813

4

2,6- Diphenylpyridine

1.173

4.9

Triphenylamine

1.618

5.7

4.4-DDT

1.897

6.5

DMHBP

2.268

7.34*

*calculated, extrapolated

The calculated log Pow for DMHBP using the HPLC method is 7.34. A modifier (0.2% acetic acid) was necessary in accordance to OECD Method 117 to obtain good peak shape and ionization of the test compound in the mass spectrometer.

Conclusions:
The partition coefficient log Kow of di-tert-butyl 1,1,4,4-tetramethyltetramethylene diperoxide is 7.34.
Executive summary:

The partition coefficient "Pow" (n-octanol-water) of the test substance was estimated by HPLC relative retention times of six or more reference compounds with known log Pow values as recommended by OECD Guidline 117. The octanol/water partition coefficient for the test compound was computed experimentally by determining the k' for a number of representative retention standards with known log Pow values and determining the slope and intercept by linear regression. Then, the log Pow was determined using the experimental k' value for the test compound. The calculated log Pow for DMHBP using the HPLC method is 7.34. The value compares well to the calculated value (EPI Suite v. 3.20, USEPA) of 6.55.

Description of key information

The partition coefficient  log Kow of di-tert-butyl 1,1,4,4-tetramethyltetramethylene diperoxide is 7.34.

Key value for chemical safety assessment

Log Kow (Log Pow):
7.34
at the temperature of:
20 °C

Additional information