Sodium 1-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-5-olate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2021-03-15

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:

1. SOFTWARE , MODEL AND IDENTIFIERS
Endpoint (OECD Principle 1)
a. Endpoint:
Logarithmic octanol-water partition coefficient
b. Dependent variable:
log Pow or log Kow
Algorithm (OECD Principle 2)
a. Model or submodel name:
Individual model KOWWIN included in the Estimation Programs Interface (EPI) Suite.
b. Model version:
KOWWIN v1.68 included in EPI-Suite v 4.11, ©2000 - 2012
c. Reference to QMRF:
“QSAR Model Reporting Format (QMRF) for log Kow estimation”, Currenta GmbH & Co. OHG, 2011-05-19.
d. Predicted value (model result):
log Kow = -4.42.
e. Predicted value (comments):
No information available.
f. Input for prediction:
A SMILES notation was entered in the initial data entry screen. In the structure window, the molecular weight, structural formula and the structure of the input SMILES notation is shown.
g. Descriptor values:
The molecule is separated into distinct atom/fragments using an Atom/Fragment Contribution method. Based on structure of the molecule, various steric interactions, hydrogen bonds, and effects from polar functional substructures were identified and individual correction factors were selected through a tedious process of correlating the differences (between log Kow estimates from atom/fragments alone and measured log Kow values) with common substructures.

a. Domains:
i. Molecular weights:
With a molecular weight of 336.28 g/mol the substance is within the range of the training set (18.02 - 719.92 g/mol) as well as in the range of the validation set (27.03 - 991.15 g/mol).
ii. Structural fragment domain:
Regarding the structure of Molidustat Sodium, the fragment descriptors found by the program are complete and listed in Appendix D (KOWWIN Fragment and Correction Factor descriptors). Additionally, the substance is not listed in Appendix F (Compounds that exceed the Fragment & Molecular Weight Domains).
iii. Mechanism domain: No information available
iv. Metabolic domain, if relevant: Not relevant.
b. Structural analogues: Optional
c. Considerations on structural analogues: Optional
The uncertainty of the prediction (OECD principle 4)
Molidustat Sodium is not highly complex and the rules applied for the substance appear appropriate. An individual uncertainty for the investigated substance is not available.
The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5).
No information available.


3. ADEQUACY OF THE RESULT
Regulatory purpose:
The data may be used under any regulatory purpose.
Approach for regulatory interpretation of the model result:
If no experimental data are available, the estimated value is used to fill data gaps needed for hazard and risk assessment, classification and labelling and PBT / vPvB assessment. Further the value can be used for other calculations.
Outcome:
The prediction of the logarithmic octanol-water partition coefficient yields a useful result for further evaluation.
Conclusion:
The result is considered as useful for regulatory purposes.

Qualifier:

according to guideline

Guideline:

other: QSAR Derivation

Key result

Type:

log Pow

Partition coefficient:

-4.42

Temp.:

25 °C

Remarks on result:

other: pH not applicable

Conclusions:

The octanol-water partition coefficient (log Kow) of Molidustat Sodium was predicted using the Estimation Program Interface (EPI) Suite version 4.11.
The log Kow was estimated to be: -4.42.

Executive summary:

The octanol-water partition coefficient (log Kow) of Molidustat Sodium was predicted using the Estimation Program Interface (EPI) Suite version 4.11.

The log Kow was estimated to be: -4.42.

Description of key information

The octanol-water partition coefficient (log Kow) of Molidustat Sodium was predicted using the Estimation Program Interface (EPI) Suite version 4.11.

The log Kow was estimated to be: -4.42.

Key value for chemical safety assessment

Log Kow (Log Pow):

-4.42

at the temperature of:

25 °C