2-Propen-1-one, 3-(dimethylamino)-1-(3-pyridinyl)-

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

31 August 1999 - 23 September 1999

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: This study has been performed according to OECD and EC guidelines and according to GLP principles.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

1999

Report date:

1999

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

GLP compliance:

yes

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

-

EC Number:

434-770-8

EC Name:

-

Cas Number:

55314-16-4

Molecular formula:

C10 H12 N2 O1

IUPAC Name:

3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one

Details on test material:

Identification: STI571 Y5a
Test substance code: 1550515
Description: Brown solid
Batch: 992301
Purity: 98.6%
Test substance storage: In refrigerator in the dark
Stability under storage conditions: Stable
Expiry date: 01 July 2001

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

0.26

Temp.:

20 °C

pH:

7.2

Details on results:

See tables below.

Any other information on results incl. tables

Individual measurements at pH 7:

 

Volume [ml]			Concentration after equilibrium^1		Total amount after equilibrium
stock solution^2	n-octanol	water	n-octanol [mg/l]	water [mg/l]	n-octanol [mg]	water [mg]
2	4	6	701	388	4.20	2.33
2	4	6	707	392	4.24	2.35
2	2	8	786	436	3.15	3.49
2	2	8	^4	^4	^4	^4
2	6	4	638	353	5.11	1.41
2	6	4	649	355	5.19	1.42
-	6	6	n.d.^3	n.d.^3

 

¹      Mean of duplicate analysis. The maximum deviation between the responses was < 10%.

²      Analysed test substance concentration in the stock solution: 3270 mg/l (i.e. 6.54 mg per 2 ml).

³      No test substance peak was observed in the HPLC chromatograms.

⁴      Sample was lost during centrifugation

 

Partition coefficients (n-octanol/water) (P_owand log P_ow) of STI571 Y5A at pH 7:

 

Volume ratio n-octanol:water	Pow	Log Pow	pH aqueous phase
1 : 1 (blank)	-	-	7.2
1 : 1	1.80	0.26	7.2
1 : 1	1.80	0.26	7.2
1 : 2	1.80	0.26	7.2
1 : 2	^1	^1	^1
2 : 1	1.81	0.26	7.2
2 : 1	1.83	0.26	7.2

 

¹      Sample was lost during centrifugation.

 

All logarithms of the partition coefficients (n-octanol/water) did not differ more than 0.3 log units from the mean log P_ow. Therefore, the partition coefficient was calculated as the mean value of all P_ow-values.

Applicant's summary and conclusion

Conclusions:

The partition coefficient (n-octanol/water) of STI571 Y5A is 1.81 (log Pow= 0.26) at 20.5 ± 0.5°C.