Reaction mass of (3aR*,5aS*,9aS*,9bR*)-3a,6,6,9a-Tetramethyldodecahydronaphtho[2,1-b]furan and (3aR*,5aS*,9aS*,9bS*)-3a,6,6,9a-Tetramethyldodecahydronaphtho[2,1-b]furan

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

from 2014-07-03 to 2014-07-16

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

The study was conducted according to an internationally recognised method, and under GLP. No deviation affected the quality of the study. Substance ID is adequately specified with isomers composition. Therefore full validation applies.

Reason / purpose for cross-reference:

reference to other study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Remarks:

Inspected on 03-05 June 2013 / Signed on 05 November 2013

Type of method:

column elution method

Key result

Water solubility:

4.97 mg/L

Incubation duration:

72 h

Temp.:

20 °C

pH:

8

Remarks on result:

other: isomer 1 in double distilled water

Key result

Water solubility:

1.87 mg/L

Incubation duration:

72 h

Temp.:

20 °C

pH:

8

Remarks on result:

other: isomer 2 in double distilled water

Water solubility:

4.76 mg/L

Temp.:

20 °C

pH:

7

Remarks on result:

other: isomer 1 in daphnia medium (M4)

Water solubility:

1.75 mg/L

Temp.:

20 °C

pH:

7

Remarks on result:

other: isomer 2 in daphnia medium (M4)

Details on results:

The analytical method on ST 11 C 88 was validated with satisfactory results regarding linearity, limits of quantification, accuracy, precision and specificity:
Linearity: 1 – 50 µg test item/L (n = 8), corresponding to 0.270 – 13.5 µg isomer 1/L, 0.513 – 25.7 µg isomer 2/L and 0.0682 – 3.41 µg isomer 3/L
r2 = 0.9921 – 0.9990
LOQ: target 0.5 mg test item/L, corresponding to 0.135 mg isomer 1/L, 0.257 mg isomer 2/L and 0.0341 mg isomer 3/L
Recovery rates: 77-93 % for the 3 individual isomers, 2 test media and 1x and 5xLOQ levels (RSD max 8.8%)
Specificity The blank values of control samples showed no significant signal of the test item above background levels for each of the three test item isomers.

The Tyndall effect (check for colloidal matter) was negative for all samples.

Equilibrium was considered reached 72h after application.

The water solubility was determined separately for each isomer of the test item (average of 5 consecutive sampling):

Water solubility [mg/L]
Test medium	Isomer 1	Isomer 2	Isomer 3
Double distilled water	4.97 ± 0.35	1.87 ± 0.12	1.20 ± 0.10
Daphnia M4 medium	4.76 ± 0.31	1.75 ± 0.08	1.09 ± 0.09

The solubilities in the different test media did not differ significantly.

The distribution of components in the test item, based on the sum of isomers 1, 2 and 3, is 31.8 / 60.2 / 8.0 %. In the test conditions, the distribution in the aqueous solutions is 61.8 / 23.3 / 14.9 % in distilled water, and 62.6 / 23.0 / 14.3 % in M4 medium, showing differential solubility of isomers 1 and 2.

Conclusions:

Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)

Executive summary:

The water solubility of the test item was determined under GLP according to OECD 105 / EC A.6 guidelines, column elution method, in double distilled water and in daphnia medium (M4).

Analysis were performed using SPME-GC-MS. The method was validated with satisfactory results regarding linearity, limits of quantification, accuracy, precision and specificity for each of the three isomers, as well as for both test media.

The system was equilibrated for 72h at 20.0°C, plateau was found to be reached from first sampling.

The pH-values were measured with special indicator strips. All samples were checked negative for colloidal dispersed material utilising the Tyndall effect.

The water solubility was determined separately for each isomer of the test item:

Isomer 1: 4.97 mg/L

Isomer 2: 1.87 mg/L

Isomer 3: 1.20 mg/L (impurity according to REACh)

in double distilled water (pH = 8)

and

Isomer 1: 4.76 mg/L

Isomer 2: 1.75 mg/L

Isomer 3: 1.09 mg/L

in daphnia medium (M4) (pH = 7)

Description of key information

After 72h equilibrium at 20°C, the concentrations of the major constituents were:

4.97 mg/L for isomer 1 and 1.87 mg/L for isomer 2 in double distilled water (pH = 8)

and

4.76 mg/L for isomer 1 and 1.75 mg/L for isomer 2  in daphnia medium (M4) (pH = 7)

Key value for chemical safety assessment

Water solubility:

1.87 mg/L

at the temperature of:

20 °C

Additional information

A fully reliable study, conducted according to a recognized OECD/EU method and under GLP, is available. Testing was performed in both double distilled water, according to the guidelines, and M4 medium was added as considered more representative of actual environmental conditions.

Despite the test substance is considered as surface active (please refer to point 4.10), there was no evidence for true surface activity (emulsion or oversaturation).

Therefore it is considered as a key study. As a multiconsituent substance, it is considered more relevant to express the results per individual isomer, but for purpose of QSAR predictions, the lowest value was retained as key.