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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:
22/03/2017
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 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
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to other study
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Version / remarks:
QSAR
Deviations:
not applicable
Principles of method if other than guideline:
A Quantitative Structure-Property Relationship (QSPR) model was used to calculate the water solubility of the test item. This QSPR model has been validated
as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) and predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the Guideline for Testing of Chemicals No. 105, "Water Solubility". The criterion predicted was the solubility in water in mol.L-1, converted to mg.L-1.

The determination was performed using a 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 guideline 105 or an adaptation of these.
GLP compliance:
no
Type of method:
other: QSAR
Key result
Water solubility:
2.87 mg/L
Temp.:
25 °C
pH:
>= 0 - <= 14
Details on results:
falls inside the applicability domain
95% confidence interval: 2.62-3.15 mg/L

No pH-dependency anticipated from structure (hydrocarbon, no ionisable feature).

Conclusions:
The Water Solubility of test item was predicted as follows : 2.87 mg/L with 95% confidence limits = 2.62-3.15 mg/L at 25°C.
Executive summary:

The Water Solubility of the test item has been calculated using the model iSafeRat® Holistic HA-QSAR v1.7.

The test item falls inside the Applicability Domain of the model.

The Water Solubility of test item was predicted as follows : 2.87 mg/L. with 95% confidence limits = 2.62-3.15 mg/L at 25°C.

Description of key information

The water solubility of test item was predicted to be 2.87 mg/L, with 95% confidence limits = 2.62-3.15 mg/L at 25°C. (estimated by QSAR)

Key value for chemical safety assessment

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

Additional information

No study was conducted on the test item itself.

The Water Solubility of the test item has been calculated using the model iSafeRat® Holistic HA-QSAR v1.7.

The test item falls inside the Applicability Domain of the model.

The Water Solubility of test item was predicted as follows : 2.87 mg/L with 95% confidence limits = 2.62-3.15 mg/L at 25°C.