Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
QSAR INFORMATIONS : Quantitative Structure Activity Relationships (QSAR) are theoretical models that can be used to predict in a qualitative or quantitative manner the physico-chemical, toxicological, ecotoxicological and environmental fate properties of compounds from a knowledge of their chemical structure.
1. SOFTWARE : EPI Suite
2. MODEL (incl. version number) : EPIWEB 4.1 Version 1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : [Mg](OC(=O)C(O)C(O)C(O)C(O)CO)OC(=O)C(O)C(O)C(O)C(O)CO

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
According to the guidance R.7a - version 5 - December 2016, "When no experimental data of high quality are available, or if experimental methods are known to be unreliable, valid (Q)SARs for log Kow may be used e.g. in a weight-of-evidence approach."

5. APPLICABILITY DOMAIN
QSAR may be used in estimating the LogKow of the organic part (but not applicable to the ion pair).

ADEQUACY OF THE RESULT
This endpoint study record is a Weight of Evidence approach. QSAR data source agree in the estimated value of log Kow and is considered sufficient to fulfil the information requirements as further
explained in the provided endpoint summary. (i.e. QSAR may be used in estimating the LogKow of the organic part).
Qualifier:
according to guideline
Guideline:
other: EPI Suite V1.68
Version / remarks:
KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method.
see Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
GLP compliance:
not specified
Type of method:
other: QSAR model
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
-7.51
Remarks on result:
other: QSAR (KOWWIN) with Magnesium Gluconate. Mg2+ ion cannot be represented in the model. Temperature and pH value are not specified by the QSAR model.
Conclusions:
The partition coefficient (log Pow) of the test item was estimated to be -7.41 with (Q)SAR model EPI Suite software tool.
Executive summary:

The partition coefficient was estimated using the (Q)SAR model EPI Suite v1.68. This is a valid model for this substance which falls into its applicability domain.

The partition coefficient (log Pow) of the test item was estimated to be -7.41.

Description of key information

The partition coefficient was estimated using the (Q)SAR model EPI Suite v1.68. This is a valid model for this substance which falls into its applicability domain.

The partition coefficient (log Pow) of the test item was estimated to be -7.41.

Key value for chemical safety assessment

Log Kow (Log Pow):
-7.41
at the temperature of:
20 °C

Additional information