(4aR*,8aR*)-1-bromo-4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-one hydrochloride

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

06 August - 06 September 2001

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2002

Report date:

2002

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

Test guideline 3

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

-

EC Number:

439-750-2

EC Name:

-

Cas Number:

183487-56-1

Molecular formula:

Hill formula: C17H19BrClNO3 CAS formula: C17H19BrClNO3

IUPAC Name:

(14S)-4-bromo-2-methoxy-7-methyl-17-oxa-7-azatetracyclo[12.2.1.0^{5,16}.0^{10,15}]heptadeca-1,3,5(16),10-tetraen-12-one hydrochloride

Test material form:

solid: particulate/powder

Details on test material:

- Name of test material (as cited in study report): JNJ-16169374-AAC (T002113)
- Physical state: solid (powder)
- Appearance: off-white powder

Specific details on test material used for the study:

- Batch n°: RT002113G3A231
- Analytical purity: 92.9%
- Expiration date: 01 December 2001
- Storage condition: at room temperature

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

-1.2

pH:

>= 3.7 - <= 3.9

Remarks on result:

other: T not determined

Any other information on results incl. tables

Data of the performance of the log Pow flask shaking test

Sample no.  Volume of the n-octanol phase (mL)  Volume of the aqueous phase (mL)  Amount of test item added (mg)  1 15  30  35.9   2 15  30  36.0   3 22.5  22.5  27.0   4 22.5  22.5  27.0   5 30  15  18.0   6 30  15  18.0  Calculation of the log Pow   sample no.    Concentration of the test item found     pH of the aqueous phase     Pow     log Pow     n-octanol phase (µg/mL)  aqueous phase (µg/mL) 1 108.3   1143.8  3.9  0.095  -1.02  2  108.0  1144.8  3.9  0.094  -1.03  3  72.2  1123.4  3.8  0.064  -1.19  4  72.3  1123.4  3.8  0.064  -1.19  5  55.2  1066.2  3.7 0.052  -1.29  6  56.2  1066.4  3.7 0.053  -1.28  mean value (rounded) =  0.070 -1.2   standard deviation    = +/-       0.019  0.117

Applicant's summary and conclusion

Conclusions:

The partition coefficient of T002113 was determined to be log Pow -1.2 using the flask shaking method.