Octanal, 7-hydroxy-3,7-dimethyl-, reaction products with 1H-indole

Water solubility

Administrative data

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

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:

OECD Guideline 105 (Water Solubility)

GLP compliance:

yes (incl. QA statement)

Type of method:

other: slow-stirring experiment

Test material

Test material information

Constituent 1

Reference substance name:

η-1H-indol-3-yl-α,α,ε-trimethyl-1H-indole-3-heptanol

EC Number:

267-434-2

EC Name:

η-1H-indol-3-yl-α,α,ε-trimethyl-1H-indole-3-heptanol

Cas Number:

67860-00-8

Molecular formula:

C26H32N2O

IUPAC Name:

8,8-di(1H-indol-3-yl)-2,6-dimethyloctan-2-ol

Constituent 2

Reference substance name:

Indole

EC Number:

204-420-7

EC Name:

Indole

Cas Number:

120-72-9

Molecular formula:

C8H7N

IUPAC Name:

1H-indole

Constituent 3

Reference substance name:

7-hydroxycitronellal

EC Number:

203-518-7

EC Name:

7-hydroxycitronellal

Cas Number:

107-75-5

Molecular formula:

C10H20O2

IUPAC Name:

7-hydroxy-3,7-dimethyloctanal

Constituent 4

Reference substance name:

1-(1H-indol-1-yl)-3,7-dimethyloctane-1,7-diol

Cas Number:

1642782-49-7

Molecular formula:

C18H27NO2

IUPAC Name:

1-(1H-indol-1-yl)-3,7-dimethyloctane-1,7-diol

Constituent 5

Reference substance name:

Unknown constituents

IUPAC Name:

Unknown constituents

Specific details on test material used for the study:

Test Item Name: Indolene
Batch Number: VE00434647
Composition: Reaction products from Octanal, 7-hydroxy-3,7-dimethyl with1H-indole
Appearance: Green yellow liquid
Expiration Date: 24 June, 2018
Storage Conditions(as provided by the Sponsor): At room temperature at approximately 20 °C. Protect against light.
Storage Conditions(as handled at IES Ltd): At room temperature at approximately 20 °C. Protect against light.
Safety Precautions: Routine hygienic procedures are sufficient to ensure personnel health and safety.
IES Code: 10438

Results and discussion

Water solubility

Water solubility 1

Water solubility:

3.46 mg/L

Conc. based on:

test mat.

Loading of aqueous phase:

100 mg/L

Temp.:

20 °C

pH:

7.9

Water solubility 2

Conc. based on:

test mat.

Loading of aqueous phase:

1 000 mg/L

Remarks on result:

other: It cannot finally be concluded that the saturation concentration was reached. Therefore no formal water solubility can be reported. The maximum concentration of reaction products measured after 72 hours was 36.7 ±0.5 mg/L.

Details on results:

For the loading rate 1000 mg/L it cannot finally be concluded that the saturation concentration was reached. Therefore no formal water solubility can be reported. The maximum concentration of reaction products measured after 72 hours was 36.7 ±0.5 mg/L.

Applicant's summary and conclusion

Conclusions:

During this study, the water solubility of the reaction products of Octanal, 7-hydroxy-3,7- dimethyl- with 1H-indole present in Indolene was determined at 20°C at a mean pH value of 7.90 using OECD Guideline for the Testing of Chemicals, No. 105 adapted to a slow stirring design.
The water solubility for a loading rate of 100 mg test item/L was found to be 3.46 mg/L ± 0.04 mg/L.
For the loading rate 1000 mg/L it cannot finally be concluded that the saturation concentration was reached. Therefore no formal water solubility can be reported. The maximum concentration of reaction products measured after 72 hours was 36.7 ±0.5 mg/L.

Executive summary:

During this study the water solubility of the reaction products present in Indolene was determined based on the OECD Guideline for the Testing of Chemicals, No. 105: Water Solubility modified to a slow-stirring test design.

Indolene consists of the reaction products from Octanal, 7-hydroxy-3,7-dimethyl- with 1Hindole. Unreacted Octanal, 7-hydroxy-3,7-dimethyl- (Hydroxycitronellal) and 1H-indole (Indole) present in the test sample were not part of this assessment. Solubility data on these constituents, much more soluble in water than the reaction products, is available elsewhere. Only the solubility of the reaction products was evaluated in the present study.

For an Indolene loading rate of 100 mg/L, the water solubility of the reaction products at 20°C was found to be 3.46 ± 0.04 mg/L.

For an Indolene loading rate of 1000 mg/L, the maximum water solubility of the reaction products at 20°C was found to be 36.7 ± 0.5 mg/L.

At the loading rate of 100 mg/L, saturation could be measured after 48 hours, while for the loading rate of 1000 mg/L a tendency to increase was measured. This tendency was significantly lower from 48 to 72 hours than from 24 to 48 hours. This can indicate that saturation is, or is almost, achieved. However, it is also possible that this is due to the fact that the test item becomes very sticky once Hydroxycitronellal and Indole have leached into the water phase, preventing a continuous stirring at this loading rate.

The test item is a mixture of several constituents with different solubilities. As it can not be excluded that the different constitents influence the other constituents’s solubilities, the results should be regarded as approximated values.