Ammonium propionate

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Remarks:

The given result is the average of 4 calculation methods: - NICEATM - ACD/LABS - ACD/LABS consensus - OPERA

Justification for type of information:

See attachments

Data source

Reference

Reference Type:

publication

Title:

Chemistry Dashboard: Propionic acid, ammonium salt

Author:

U.S Environment Protection Agency

Year:

2017

Bibliographic source:

Environmental Protection Agengy

Materials and methods

Principles of method if other than guideline:

Endpoint:
Physical Chemical Properties 1.6.Octanol-water partition coefficient (Kow)
Comment on endpoint:
The logarithm of the ratio of the concentrations of a solute between the two solvents: octanol and water. LogP value is a measure of molecular lipophilicity or hydrophobicity. Lipophilicity affects drug absorption, bioavailability, hydrophobic drug-receptor interactions, metabolism of molecules, toxicity as well as environmental fate of chemicals.
Endpoint units:
Unitless ratio of concentrations.
Dependent variable:
LogP
Experimental protocol:
P = Concentration in octanol phase / Concentration in aqueous phase. The experimental data were downloaded from the EPI Suite data webpage (http://esc.syrres.com/interkow/EpiSuiteData.htm).
These data are from PHYSPROP (The Physical Properties Database) which is a collection of a wide variety of sources built by Syracuse Research Corporation (SRC). Experimental protocols of the different parts of data can be traced back to the original referenced literature from the database.
Endpoint data quality and variability:
The original data collected from the PHYSPROP database (15809 chemicals) have undergone a series of processes to curate the chemical structures and remove duplicates, obvious outliers and erroneous entries. Only good quality data with high consistency (14544 chemicals) was used for the development of the QSAR model. Then, QSAR-ready structures were generated by standardizing all chemical structures and removing inorganic and
metallo-organic chemicals (14208 chemicals).

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Ammonium propionate

EC Number:

241-503-7

EC Name:

Ammonium propionate

Cas Number:

17496-08-1

Molecular formula:

C3H6O2.H3N

IUPAC Name:

ammonium propionate

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

ca. 0.251

Temp.:

20 °C

pH:

> 8