1,3-Propanediol, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

3 Sep. 2012

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2012

Report date:

2012

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

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

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

GLP compliance:

no

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propane-1,3-diol

EC Number:

923-654-7

Cas Number:

172529-94-1

Molecular formula:

C10H14N5O2Cl

IUPAC Name:

2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propane-1,3-diol

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

-0.84

Temp.:

25 °C

pH:

9

Any other information on results incl. tables

Individual results:

Flask 1: Initially 20 mL octanol+20 mL water+ 138.4 mg sample; in oct.801.6 mg/L, in water 5.349 g/L (pH 9.0)

Flask 2: Initially 20 mL octanol+20 mL water+ 137.9 mg sample; in oct.824.9 mg/L, in water 5.627 g/L (pH 9.0)

Flask 3: Initially 30 mL octanol+15 mL water+ 156.1 mg sample; in oct.881.6 mg/L, in water 6.903 g/L (pH 9.0)

Flask 4: Initially 30 mL octanol+15 mL water+ 151.7 mg sample; in oct.880.4 mg/L, in water 6.829 g/L (pH 9.0)

Flask 5: Initially 15 mL octanol+30 mL water+ 153.1 mg sample; in oct.753.1 mg/L, in water 4.709 g/L (pH 9.0)

Flask 6: Initially 15 mL octanol+30 mL water+ 153.1 mg sample; in oct.787.7 mg/L, in water 4.968 g/L (pH 9.0)

	Pow	logPow	Recovery rate (%)
Flask 1	0.150	-0.82	88.9
Flask 2	0.147	-0.83	93.6
Flask 3	0.128	-0.89	83.3
Flask 4	0.129	-0.89	84.9
Flask 5	0.160	-0.80	99.7
Flask 6	0.159	-0.80	101.7
mean	0.146	-0.84
Std. dev.	0.014	0.04

final result for logPow (confidence 95%, k = 2): -0.84 ± 0.08