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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:
weight of evidence
Study period:
From 28th to 29th June 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® toolbox – in Silico Algorithms For Environmental Risk And Toxicity version 2.3

2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.7

3. SMILES OR OTHER 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
Key result
Water solubility:
340 mg/L
Temp.:
25 °C
Remarks on result:
other: Constituent 1
Key result
Water solubility:
198 mg/L
Temp.:
25 °C
Remarks on result:
other: Constituent 2
Key result
Water solubility:
0.951 mg/L
Temp.:
25 °C
Remarks on result:
other: Constituent 3
Key result
Water solubility:
322 mg/L
Temp.:
25 °C
Remarks on result:
other: Constituent 4
Key result
Water solubility:
38.4 mg/L
Temp.:
25 °C
Remarks on result:
other: Constituent 5
Key result
Water solubility:
1.34 mg/L
Temp.:
25 °C
Remarks on result:
other: Constituent 6
Key result
Water solubility:
78.8 mg/L
Temp.:
25 °C
Remarks on result:
other: Constituent 7
Key result
Water solubility:
0.315 mg/L
Temp.:
25 °C
Remarks on result:
other: Constituent 8
Key result
Water solubility:
58.6 mg/L
Temp.:
25 °C
Remarks on result:
other: Constituent 9
Key result
Water solubility:
38.3 mg/L
Temp.:
25 °C
Remarks on result:
other: Constituent 10
Conclusions:
Ten major components (more than 70% of the composition) ranging between 0.315 and 340 mg test item/L each 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.

The water solubility is predicted as follows (mg/L at 25°C):

Constituent 1

340

Constituent 2

198

Constituent 3

0.951

Constituent 4

322

Constituent 5

38.4

Constituent 6

1.34

Constituent 7

78.8

Constituent 8

0.315

Constituent 9

58.6

Constituent 10

38.3

Description of key information

Ten major components (more than 70% of the composition) ranging between  0.315 and 340 mg test item/L each at 25°C (QSAR estimation).

Key value for chemical safety assessment

Additional information

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.

The water solubility is predicted as follows (mg/L at 25°C):

Constituent 1

340

Constituent 2

198

Constituent 3

0.951

Constituent 4

322

Constituent 5

38.4

Constituent 6

1.34

Constituent 7

78.8

Constituent 8

0.315

Constituent 9

58.6

Constituent 10

38.3

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 10 major components of the substance ranging between 0.315 and 340 mg/L each at 25°C and no single key value was retained (nor calculated weighted WS nor worst-case).