Reaction mass of (2R*,4R*,4aR*,9bS*)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine and (2R*,4R*,4aS*,9bR*)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

11-Nov-2014 to 15-Nov-2014

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Qualifier:

according to guideline

Guideline:

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

GLP compliance:

yes (incl. QA statement)

Remarks:

Staatliches Gewerbeaufsichtsamt Hildeshelm

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

>= 2.43 - <= 2.9

Temp.:

22.8 °C

Remarks on result:

other: HPLC method; range of two isomers

Results of Test Item Analysis

Retention time data and calculated log k values for the two isomer signals of the test item. 

Two individual log P_ow values for each isomer were derived under consideration of the first and second calibration. Finally, a mean value was calculated from the individual log P_ow values for each isomer.

Retention Times, Capacity Factors and Partition Coefficients of the test item, Isomer 1

Test item: Isomer 1	tR (min)	k	Log k	Log Pow
	5.368	8.886	0.949	1^stcalibration	2^ndcalibration
	5.368	8.886	0.949	2.43 + 0.07 2.25 to 2.61 (95% CI)	2.43 + 0.07 2.25 to 2.61 (95% CI)
Mean	5.368	8.886	0.949	2.43

 

Retention Times, Capacity Factors and Partition Coefficients of the test item, Isomer 2

Test item: Isomer 2	tR(min)	k	Log k	Log Pow
	8.372	14.418	1.159	1^stcalibration	2^ndcalibration
	8.372	14.418	1.159	2.90 + 0.09 2.68 to 3.12 (95% CI)	2.90 + 0.09 2.68 to 3.12 (95% CI)
Mean	8.372	14.418	1.159	2.90

 

t_R: Retention time

k: Capacity factor test item

P_ow : Partition Coefficient (n-octanol / water)

CI : Confidence Interval

 

Conclusions

Two individual log P_ow values for the two isomers of the test item were derived under consideration of the first and second calibration. A mean value was calculated from these individual log P_ow values. Based on these data, log P_ow values of 2.43 and 2.90 were determined for isomer 1 and isomer 2 respectively.

Summarized results of the partition coefficients of the test item

	Log Pow
	1^stcalibration	2^ndcalibration	Mean
Isomer 1	2.43 + 0.07 2.25 to 2.61 (95% CI)	2.43 + 0.07 2.25 to 2.61 (95% CI)	2.43
Isomer 2	2.90 + 0.09 2.68 to 3.12 (95% CI)	2.90 + 0.09 2.68 to 3.12 (95% CI)	2.90

 

 

Conclusions:

A log Pow range of 2.43 to 2.9 (at 22.8 °C) was determined for the two isomers of the test substance according to OECD 117 (2004).

Description of key information

Log Pow: 2.43 and 2.9 (at 22.8 °C) for the two isomers of the substance (EU Method A.8, HPLC method).

Additional information

A log Pow range of 2.43 to 2.9 (at 22.8 °C) was determined for the two isomers of the test substance using HPLC method according to OECD 117 (2004).