Elemol-rich fraction of essential oil of Canarium commune (Burseraceae) obtained from exudate by fractional distillation

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

15-27 March 2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

iSafeRat® High-Accuracy-Quantitative Structure-Activity Relationship (HA-QSAR) based on a holistic approach for predicting physicochemical and ecotoxicological endpoints: Water solubility

1. SOFTWARE
iSafeRat® HA-QSAR toolbox v2.3

2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.8

3. IDENTIFIERS USED AS INPUT FOR THE MODEL
logKOW of the constituents predicted using the iSafeRat® Log KOW module with the molecular structure (SMILES code) as the input (see attached QPRF).

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF

5. APPLICABILITY DOMAIN
See attached QPRF

6. ADEQUACY OF THE RESULT
See attached QPRF

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

yes

Remarks:

QSAR model

Principles of method if other than guideline:

The water solubility of each constituent was determined using an algorithm based on Quantitative Structure-Property Relationship (QSPR) models which have been validated as QSAR models to be compliant with the OECD recommandations for QSAR modeling (OECD, 2004) (2). The determination was performed using regression method in which validated log KOW values are plotted against the log of subcooled liquid water solubility from studies of high quality. These have been carried out using one of the methods recommended in the OECD 105 guideline or an adaptation of these. Further to this the water solubility of the WAF is determined by using a calculation method based on equilibrium thermodynamic principles.

GLP compliance:

no

Type of method:

other: QSAR model

Key result

Water solubility:

8.51 mg/L

Temp.:

25 °C

Remarks on result:

other: Constituent 1

Key result

Water solubility:

698 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 2

Key result

Water solubility:

1.33 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 3

Key result

Water solubility:

254 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 4

Key result

Water solubility:

0.304 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 5

Key result

Water solubility:

0.384 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 6

Key result

Water solubility:

7.31 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 7

Key result

Water solubility:

37 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 8

Key result

Water solubility:

0.303 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 9

Key result

Water solubility:

0.087 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 10

Key result

Water solubility:

0.04 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 11

Key result

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 12

Key result

Water solubility:

0.059 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 13

Key result

Water solubility:

0.072 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 14

Key result

Water solubility:

0.056 mg/L

Temp.:

25 °C

Remarks on result:

other: Constituent 15

Conclusions:

The water solubility of 15 constituents of the test item is predicted as follows:
Constituent 1   : 8.51 mg/L at 25°C
Constituent 2   : 698 mg/L at 25°C
Constituent 3   : 1.33 mg/L at 25°C
Constituent 4   : 254 mg/L at 25°C
Constituent 5   : 0.304 mg/L at 25°C
Constituent 6   : 0.384 mg/L at 25°C
Constituent 7   : 7.31 mg/L at 25°C
Constituent 8   : 37.0 mg/L at 25°C
Constituent 9   : 0.303 mg/L at 25°C
Constituent 10 : 0.0868 mg/L at 25°C
Constituent 11 : 0.0402 mg/L at 25°C
Constituent 12 : 0.000412 mg/L at 25°C
Constituent 13 : 0.0587 mg/L at 25°C
Constituent 14 : 0.0725 mg/L at 25°C
Constituent 15 : 0.0556 mg/L at 25°C

Executive summary:

A calculation method prediction was performed to assess the water solubility of the test item. This calculation method predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following Guideline for Testing of Chemicals No. 105, "Water Solubility" adapted for testing as a mixture using the WAF method. The criterion predicted was the solubility in pure water in mg.L-1 at 25°C.

The water solubility determination of the individual constituents of the mixture was performed using regression method in which validated log Kow values are plotted against the log of sub-cooled liquid water solubility from studies of high quality. These have been carried out using one of the methods recommended in the OECD 105 guideline or an adaptation of these. Further to this the water solubility of the WAF is determined by using a series of calculation steps using phase equilibrium thermodynamics.

Finally the water solubility of 15 components (covering more than 85% of the composition of the substance) has been determined to be between 0.000412 and 698 mg/L each at 25°C.

Description of key information

15 constituents of the substance (more than 85% of the composition) ranging between 0.000412 and 698 mg/L each at 25°C. (estimated by QSAR).

Additional information

No study was conducted on the substance itself.

The substance is a natural complex substance (NCS). It is a mixture of several constituents, but 15 of them represent more than 85% of that mixture.

Water solubility of the 15 constituents of substance were estimated using a valid QSAR model taking into account the interactions between the constituents of the mixture.

Finally, apparent water solubility of each of these 15 constituents were reported below:

Constituent 1   : 8.51 mg/L at 25°C

Constituent 2   : 698 mg/L at 25°C

Constituent 3   : 1.33 mg/L at 25°C

Constituent 4   : 254 mg/L at 25°C

Constituent 5   : 0.304 mg/L at 25°C

Constituent 6   : 0.384 mg/L at 25°C

Constituent 7   : 7.31 mg/L at 25°C

Constituent 8   : 37.0 mg/L at 25°C

Constituent 9   : 0.303 mg/L at 25°C

Constituent 10 : 0.0868 mg/L at 25°C

Constituent 11 : 0.0402 mg/L at 25°C

Constituent 12 : 0.000412 mg/L at 25°C

Constituent 13 : 0.0587 mg/L at 25°C

Constituent 14 : 0.0725 mg/L at 25°C

Constituent 15 : 0.0556 mg/L at 25°C

Considering that as a UVCB with constituents of different solubility, the global solubility of the substance will depend on the composition and the loading rate (with varying ratio of constituents in the dissolved phase), we reported the water solubility of 15 components of the substance ranging between 0.000412 and 698 mg/L each at 25°C and no single key value was retained (nor calculated weighted WS nor worst-case)