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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
From 21 January 2016 to 17 February 2016
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2016
Report date:
2016

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Version / remarks:
(EC 440/2008)
GLP compliance:
yes (incl. QA statement)
Type of method:
flask method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
N,N,N-tributylbutan-1-aminium ({[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-6-yl]oxy}sulfonyl)oxidanide
EC Number:
812-038-2
Cas Number:
1192651-80-1
Molecular formula:
C23 H46 N4 O6 S
IUPAC Name:
N,N,N-tributylbutan-1-aminium ({[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-6-yl]oxy}sulfonyl)oxidanide
Test material form:
solid
Details on test material:
- Name of test material (as cited in study report): SAM-3
- Lot/batch No.: SAM-3/660-137/K1
- Material number: P60689-51
- Storage conditions: ambient temperature, dry, well ventilated area protected from sunlight.

Study design

Analytical method:
photometric method

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
-1.8
Temp.:
20 °C
pH:
>= 8 - <= 8.3
Remarks on result:
other:
Remarks:
mean log Pow= -1.831; stand dev.= 0.066 (n=6) .The test temperature was kept constant ( ± 1 °C) within the range of 20 to 25°C.

Any other information on results incl. tables

In flask numbers 1 and 3 a cloudy layer / emulsion was observed at the interface.

 FLASK No.  1  2  3  4  5  6
 solvent ratio (octanol:water)  1:1  1:1  1:2  1:2  2:1  2:1
 Volume of Octanol (ml)  75  75  50  50  100  100
 Volume of Water (ml)  75  75  100  100  50  50
Amount of sample added (g)  0.366  0.366  0.488  0.488  0.244  0.244
 pH (aqueous phase)  8.17  8.06  8.22  8.28  8.06  8.04
 Mean response (aqueous phase)  0.2390  0.2020  0.2743  0.2637  0.2556  0.2342
 Concentration (g/L)  0.08036  0.06748  0.09264  0.08895  0.08614  0.07867
 Dilution factor  50  50  50  50  50  50
 Concentration (g/L) (aqueous phase)  4.01791  3.37409  4.63214  4.44769  4.30675  3.93351
 Mean Response (octanol phase)  0.5673  0.5697  0.5957  0.4707  0.5178  0.5137
 Amount recovered (g) (aqueous phase)  0.30134  0.25306  0.46321  0.44477  0.21534  0.19668
 Concentration (g/L)  0.06353  0.06378  0.06649  0.05342  0.05835  0.05792
 Dilution factor  1  1  1  1  1  1
 Concentration (g/L) (octanol phase)   0.06353   0.06378   0.06649   0.05342   0.05835   0.05792
 Amount recovered (g) (octanol phase)  0.00476  0.00478  0.00332  0.00267  0.00584  0.00579
 Total amount recovered (g)  0.306  0.258  0.467  0.447  0.221  0.202
 Recovery (%)  83.6  70.4  95.6  91.7  90.6  83.0
 log Pow  -1.80  -1.72  -1.84  -1.92  -1.87  -1.83

Applicant's summary and conclusion

Conclusions:
Using the shake-flask method, the log Pow of the substance at a constant temperature in the range 20-25°C has been determined as -1.8. The study was in accordance with EC A.8 and in compliance with GLP.