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Diss Factsheets

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:
November 30th, 2015
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

2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.5

3. IDENTIFIERS USED AS INPUT FOR THE MODEL
logKOW of the substance 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:
See attached QMRF and QPRF
GLP compliance:
no
Type of method:
other: QSAR
Key result
Water solubility:
1 410 g/L
Temp.:
25 °C
pH:
ca. 0 - ca. 14
Remarks on result:
other: falls inside the applicability domain
Details on results:
95% confidence limits (g test items.L-1) =1060 - 1890
Conclusions:
The Water Solubility of DIETHYL TARTRATE is predicted as follows : 1410 g/L with 95% confidence limits = 1060-1890 g/L at 25°C.
The predicted water solubility of the liquid test item is higher than the density, the DIETHYL TARTRATE can be considered as fully miscible.
Executive summary:

The Water Solubility of the substance DIETHYL TARTRATE, has been calculated using the model iSafeRat® Holistic HA-QSAR v1.5. giving the log Kow as input. DIETHYL TARTRATE falls inside the Applicability Domain of the model.

The Water Solubility of DIETHYL TARTRATE is predicted as 1410 g/L, 95% confidence limits = 1060 -1890 g/L at 25°C.

The predicted water solubility of the liquid test item is higher than the density, the DIETHYL TARTRATE can be considered as fully miscible.

Description of key information

The Water Solubility of DIETHYL TARTRATE is predicted to be 1410 g/L with 95% confidence limits = 1060-1890 g/L at 25°C. (estimated by QSAR)

Key value for chemical safety assessment

Water solubility:
1 410 g/L
at the temperature of:
25 °C

Additional information

The Water Solubility of the substance DIETHYL TARTRATE, has been calculated using the model iSafeRat® Holistic HA-QSAR v1.5.giving the log Kow as input. DIETHYL TARTRATE falls inside the Applicability Domain of the model.

The Water Solubility of DIETHYL TARTRATE is predicted to be 1410 g/L, 95% confidence limits = 1060 -1890 g/L at 25°C.

Therefore the substance is considered as very soluble.