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Water solubility

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Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
From 30th to 31th 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® toolbox – in Silico Algorithms For Environmental Risk And Toxicity version 2.2

2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.6

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
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:
3.54 mg/L
Temp.:
25 °C
Remarks on result:
other: Constituent 1
Key result
Water solubility:
2.47 mg/L
Temp.:
25 °C
Remarks on result:
other: Constituent 2
Key result
Water solubility:
0.77 mg/L
Temp.:
25 °C
Remarks on result:
other: Constituent 3
Key result
Water solubility:
268 mg/L
Temp.:
25 °C
Remarks on result:
other: Constituent 4
Key result
Water solubility:
0.37 mg/L
Temp.:
25 °C
Remarks on result:
other: Constituent 5
Key result
Water solubility:
80.3 mg/L
Temp.:
25 °C
Remarks on result:
other: Constituent 6
Key result
Water solubility:
0.37 mg/L
Temp.:
25 °C
Remarks on result:
other: Constituent 7
Key result
Water solubility:
0.104 mg/L
Temp.:
25 °C
Remarks on result:
other: Constituent 8
Key result
Water solubility:
7.29 mg/L
Temp.:
25 °C
Remarks on result:
other: Constituent 9
Key result
Water solubility:
0.014 mg/L
Temp.:
25 °C
Remarks on result:
other: Constituent 10
Key result
Water solubility:
0.385 mg/L
Temp.:
25 °C
Remarks on result:
other: Constituent 11
Conclusions:
The water solubility of 11 constituents of the test item (covering more than 90% of the composition) ranging between 0.014 and 268 mg test item/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 11 components (covering more than 90% of the composition of the substance) in the mixture has been calculated to be

(units: mg/L):

Constituant 1: 3.54

Constituant 2: 2.47   

Constituant 3: 0.770

Constituant 4: 268

Constituant 5: 0.370

Constituant 6: 80.3

Constituant 7: 0.370

Constituant 8: 0.104

Constituant 9: 7.29

Constituant 10: 0.014

Constituant 11:0.385

Description of key information

Using the QSAR model iSafeRat® holistic HA-QSAR v1.6, the water solubility of elemicin as pure compound was predicted as being 1488 mg/L at 25°C (95% confidence interval (α = 0.05): 1261 - 1755 mg/L). The substance falls within the applicability domain of the model and was therefore reliably predicted for its water solubility.

Key value for chemical safety assessment

Water solubility:
1 488 mg/L
at the temperature of:
25 °C

Additional information

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