Manganate(1-), glycinato-N,O)[sulfato(2-)-O]-, hydrogen

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Justification for type of information:

1. SOFTWARE
Estimation Programs Interface Suite™ for Microsoft® Windows v4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: O=C(O)CN
CAS: 56-40-6
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the 'Attached justification' section for a more detailed explanation
5. APPLICABILITY DOMAIN
Please refer to the 'Attached justification' section for a more detailed explanation
6. ADEQUACY OF THE RESULT
Please refer to the 'Attached justification' section for a more detailed explanation

Qualifier:

no guideline followed

Principles of method if other than guideline:

The reported logPow was reported in Exploring QSAR. Hydrophobic, Electronic, and Steric Constants, Hansch et al., 1995. In this publication the measured logPow values of various substances were compared to the respective value calculated by QSAR. QSAR calculations with ionic structures are outside the applicability domain of the QSAR method, thus, the calculation was perfomed with glycine.

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

-3.21

Temp.:

25 °C

Remarks on result:

other: pH was not reported

Conclusions:

According to the published results from Hansch et al. 1995, who compared the measured logPow values of various substances with the respective calculated values. For glycine a logPow of -3.21 at 25 °C was reported. The information was gathered from the EPISuite software programm which shows this experimental value beside the calculated value. The calculated logKow is -3.41 at 25 °C, thus these both values are in the same order of magnitude. For Manganese monoglycinate sulfate the partition coefficient is expected to be lower that the estimated for glycine based on the ionic structure.

Description of key information

According to the published results from Hansch et al. 1995, who compared the measured logPow values of various substances with the respective calculated values. For glycine a logPow of -3.21 at 25 °C was reported. The information was gathered from the EPISuite software programm which shows this experimental value beside the calculated value. The calculated logKow is -3.41 at 25 °C, thus these both values are in the same order of magnitude. For Manganese monoglycinate sulfate the partition coefficient is expected to be lower that the estimated for glycine based on the ionic structure.