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Physical & Chemical properties

Water solubility

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Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
January 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:
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
Water solubility:
>= 0 - <= 41.3 mg/L
Temp.:
25 °C
Remarks on result:
other: QSAR estimations of the apparent water solubility of 15 major constituents of Carrot seeds oil (rich in carotol)
Water solubility:
>= 0 - <= 137 mg/L
Temp.:
25 °C
Remarks on result:
other: QSAR estimations of the apparent water solubility of 19 major constituents of Carrot seeds oil (rich in geraniol)
Details on results:
The water solubility of the major constituents of the substance at ambient temperature (15 to 19 constituents corresponding to 79 - 85% of the composition depending on the quality) are ranging between 0.000388 and 41.3 mg/L for the carotol-rich quality and between 0.000365 and 137 mg/L for the geraniol-rich quality.

Apparent water solubility of these constituents, specific for each quality, was reported below:

Constituents Apparent water solubility of constituents in carotol-rich Carrot Seeds oil (mg test item.L-1at 25°C) Apparent water solubility of constituents in geraniol-rich Carrot Seeds oil
(mg test item.L-1at 25°C)
  on 15 constituents covering more than 85% of the composition   on 19 constituents covering more than 79% of the composition
Constituent 1 41.3 24.5
Constituent 2 1.19 0.858
Constituent 3 0.347 0.325
Constituent 4 0.00290 0.00335
Constituent 5 0.00215 0.00124
Constituent 6 0.00287 0.00684
Constituent 7 0.497 0.125
Constituent 8 31.1 19.1
Constituent 9 0.117 0.0642
Constituent 10 0.150 0.0510
Constituent 11 0.00113 -
Constituent 12 0.000388 0.000365
Constituent 13 0.111 0.0733
Constituent 14 0.0882 0.434
Constituent 15 0.146 0.168
Constituent 16 - 137
Constituent 17 - 4.04
Constituent 18 - 0.00150
Constituent 19 - 0.000460
Constituent 20 - 34.2
Conclusions:
The apparent water solubility of the major constituents of the substance at ambient temperature (15 to 19 constituents corresponding to 79 - 85% of the composition depending on the quality) are ranging between 0.000388 and 41.3 mg/L for the Carrot seeds oil (rich in carotol) and between 0.000365 and 137 mg/L for the Carrot seeds oil (rich in geraniol).
Executive summary:

A calculation method prediction was performed to assess the apparent water solubility of the major constituents of the both qualities of Carrot seeds oil (rich in carotol and rich in geraniol). 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, apparent water solubility of these constituents, specific for each quality, was reported below:

Constituents Apparent water solubility of constituents in carotol-rich Carrot Seeds oil (mg test item.L-1at 25°C) Apparent water solubility of constituents in geraniol-rich Carrot Seeds oil
(mg test item.L-1at 25°C)
 on 15 constituents covering more than 85% of the composition  on 19 constituents covering more than 79% of the composition 
Constituent 1 41.3 24.5
Constituent 2 1.19 0.858
Constituent 3 0.347 0.325
Constituent 4 0.00290 0.00335
Constituent 5 0.00215 0.00124
Constituent 6 0.00287 0.00684
Constituent 7 0.497 0.125
Constituent 8 31.1 19.1
Constituent 9 0.117 0.0642
Constituent 10 0.150 0.0510
Constituent 11 0.00113 -
Constituent 12 0.000388 0.000365
Constituent 13 0.111 0.0733
Constituent 14 0.0882 0.434
Constituent 15 0.146 0.168
Constituent 16 - 137
Constituent 17 - 4.04
Constituent 18 - 0.00149
Constituent 19 - 0.000460
Constituent 20 - 34.2

Description of key information

The apparent water solubility of the major constituents of the substance at ambient temperature (15 to 19 constituents corresponding to 79 - 85% of the composition depending on the quality) are ranging between 0.000388 and 41.3 mg/L for the Carrot seeds oil (rich in carotol) and between 0.000365 and 137 mg/L for the Carrot seeds oil (rich in geraniol).

Key value for chemical safety assessment

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 15 to19 of them represent more than 85% of the carotol-rich mixture and more than 79% of the geraniol-rich mixture.

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

Finally, apparent water solubility of these constituents, specific for each quality, was reported below:

Constituents Apparent water solubility of constituents in carotol-rich Carrot Seeds oil (mg test item.L-1at 25°C) Apparent water solubility of constituents in geraniol-rich Carrot Seeds oil
(mg test item.L-1at 25°C)
  on 15 constituents covering more than 85% of the composition  on 19 constituents covering more than 79% of the composition 
Constituent 1 41.3 24.5
Constituent 2 1.19 0.858
Constituent 3 0.347 0.325
Constituent 4 0.00290 0.00335
Constituent 5 0.00215 0.00124
Constituent 6 0.00287 0.00684
Constituent 7 0.497 0.125
Constituent 8 31.1 19.1
Constituent 9 0.117 0.0642
Constituent 10 0.150 0.0510
Constituent 11 0.00113 -
Constituent 12 0.000388 0.000365
Constituent 13 0.111 0.0733
Constituent 14 0.0882 0.434
Constituent 15 0.146 0.168
Constituent 16 - 137
Constituent 17 - 4.04
Constituent 18 - 0.00149
Constituent 19 - 0.000460
Constituent 20 - 34.2

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 major components of the substance at 25°C and no single key value was retained (nor calculated weighted WS nor worst-case)