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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
21 August 1998 - 02 March 1999
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)
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
3.8
Remarks on result:
other: Result for "Isomer 1" - definition of "Isomer 1" not defined
Type:
log Pow
Partition coefficient:
3.9
Remarks on result:
other: Result for "Isomer 2" - definition of "Isomer 2" not defined
Details on results:
The dead time for the column was found to be 2.8 mins.The log K for both isomers of TBE was calculated and used to determine the partition coefficient log (Pow) by interpolation against a plot log K vs log Pow for reference compounds.Two peaks for TBE were detected and identifed as "Isomer 1" and "Isomer 2".The partition coefficient log (Pow) for Isomoer 1 and Isomer 2 were 3.8 and 3.9, respectively.

Reference Standard: log k and log Pow Values;

Reference Standard

Retention Time

(min)

k Value

log k Value

εlog Pow Value

1-Naphthol

4.13

0.48

-0.32

2.7

Benzophenone

5.74

1.05

0.02

3.2

#Bromobenzene

5.90

1.11

0.05

3.0

Naphthalene

6.90

1.46

0.16

3.6

Phenyl ether

7.93

1.83

0.26

4.2

Fluranthene

21.44

6.66

0.82

4.7

ε = values taken from OECD 117

TBE Isomers: log k and log Pow Values;

Sample ID

Replicate

Retention Time

(min)

k Value

εlog Pow Value

Mean log Pow Value

TBE

(Isomer 1)

1

7.40

1.65

3.7

3.8

2

7.48

1.67

3.8

TBE

(Isomer 2)

1

8.36

1.99

3.9

3.9

2

8.46

2.02

3.9
Conclusions:
The partition coefficient for TBE has been established in accordance with OECD 117 (1998) using the HPLC method.TBE log Pow values of 3.8 and 3.9 for Isomer 1 and 2, respectively, were established.
Executive summary:

The partition coefficient for TBE has been established in accordance with OECD 117 (1998) using the HPLC method.

TBE consists of 4 isomers, a mixture of two positional isomers 4 -t-Butyl and 5 -t-Butyl-2 hydroxycyclohexyl-methacrylate, each of which also exist as two conformational isomers; trans and cis. The partition co-efficient was determined by HPLC for 2 isomers which were identified as Isomer 1 and Isomer 2 (for the purpose of this summary).

TBE was dissolved in mobile phase (methanol: water, 70:30 v/v) and subjected to HPLC analysis using methodology detailed in methods section of this summary. A correlation plot of log K vs log P from appropriate reference standards was used to calculate the log Pow for the test item isomers.

TBE log Pow values of 3.8 and 3.9 for Isomer 1 and 2, respectively, were established.

Description of key information

Partition coefficient (Log Pow) = 3.8 - 3.9; OECD 117, 1989 (GLP); Hogg and Scott (1999)

Key value for chemical safety assessment

Log Kow (Log Pow):
3.9

Additional information

The partition coefficient of TBE was determined in a GLP study conducted in accordance with OECD 117 (HPLC method). The Log Pow was determined to be 3.8 - 3.9 (Hogg & Scott, 1999).