Concrete of Salvia sclarea L. (Lamiaceae) obtained from leaves, flowers and twigs by apolar hydrocarbon solvent extraction with or without purification by molecular distillation

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

Date of QPRF 10/04/2017-13/04//2017

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 v1.7

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 was determined using a calculation method for the substances generally classified as MOA 1 substances (non-polar narcotics) and ethers, esters, ketones, aldehydes, alcohols, acids and phenols. This algorithm is 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). The determination 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.

GLP compliance:

no

Type of method:

other: QSAR model

Key result

Water solubility:

20.6 mg/L

Temp.:

25 °C

Remarks on result:

other: Constituent 1

Key result

Water solubility:

15.9 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 2

Key result

Water solubility:

1.62 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 3

Key result

Water solubility:

78.3 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 4

Key result

Water solubility:

0.001 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 5

Key result

Water solubility:

0.012 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 6

Key result

Water solubility:

0.54 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 7

Key result

Water solubility:

0.003 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 8

Key result

Water solubility:

0.812 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 9

Key result

Water solubility:

0.003 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 10

Key result

Water solubility:

0.004 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 11

Key result

Water solubility:

0.001 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 12

Key result

Water solubility:

1.98 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 13

Key result

Water solubility:

15 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 14

Key result

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 15

Key result

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: Consituent 16

Conclusions:

The water solubility of 16 constituents of the test item is predicted as follows:
Constituent 1   20.6 mg/L at 25°C
Constituent 2   15.9 mg/L at 25°C
Constituent 3   1.62 mg/L at 25°C
Constituent 4   78.3 mg/L at 25°C
Constituent 5   0.00119 mg/L at 25°C
Constituent 6   0.0117 mg/L at 25°C
Constituent 7   0.540 mg/L at 25°C
Constituent 8   0.00342 mg/L at 25°C
Constituent 9   0.812 mg/L at 25°C
Constituent 10 0.00317 mg/L at 25°C
Constituent 11 0.0037 mg/L at 25°C
Constituent 12 0.00077 mg/L at 25°C
Constituent 13 1.98 mg/L at 25°C
Constituent 14 15.0 mg/L at 25°C
Constituent 15 0.000232 mg/L at 25°C
Constituent 16 0.0000931mg/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 16 components (covering more than 79% of the composition of the substance) has been determined to be between 0.0000931 and 78.3 mg/L each at 25°C.

Description of key information

16 major components of the substance (more than 79% of the composition) ranging between 0.0000931 and 78.3 mg/L each at 25°C.

(estimated by QSAR).

Additional information

No study was conducted on the oil itself.

The test item is a natural complex substance (NCS). It is a mixture of several constituents, but 16 of them represent more than 79% of that mixture.

Water solubility of each of these 16 major constituents were reported below. These data come from valid QSAR estimations and are used in a Weight of Evidence approach. :

Constituent 1   20.6 mg/L at 25°C

Constituent 2   15.9 mg/L at 25°C

Constituent 3   1.62 mg/L at 25°C

Constituent 4   78.3 mg/L at 25°C

Constituent 5   0.00119 mg/L at 25°C

Constituent 6   0.0117 mg/L at 25°C

Constituent 7   0.540 mg/L at 25°C

Constituent 8   0.00342 mg/L at 25°C

Constituent 9   0.812 mg/L at 25°C

Constituent 10 0.00317 mg/L at 25°C

Constituent 11 0.0037 mg/L at 25°C

Constituent 12 0.00077 mg/L at 25°C

Constituent 13 1.98 mg/L at 25°C

Constituent 14 15.0 mg/L at 25°C

Constituent 15 0.000232 mg/L at 25°C

Constituent 16 0.0000931mg/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 the 16 major components of the substance ranging between 0.0000931 and 78.3 mg/L each at 25°C and no single key value was retained (nor calculated weighted WS nor worst-case)