Isonicotinaldehyde

Henry's Law constant

Administrative data

Endpoint:

Henry's law constant

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Scientifically acceptable calculation method

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: software application

Title:

US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10 . United States Environmental Protection Agency, Washington, DC, USA ; HenryWin v3.20

Author:

U.S. Environmental Protection Agency 1200 Pennsylvania Ave., N.W. (Mail Code 7406M) Washington, DC 20460

Year:

2012

Bibliographic source:

http://www.epa.gov/oppt/exposure/pubs/episuite.htm

Materials and methods

Test guideline

Guideline:

other: REACH guidance on QSARs Chapter R.6 , May 2008

Principles of method if other than guideline:

The calculation of the Henry´s Law Constant of the test material was performed with US-EPA software EPIWIN/HENRYWIN v3.20. The Program uses two different models for this approach: Bond Method and Group Method.

GLP compliance:

no

Remarks:

(not applicable)

Test material

Test material information

Constituent 1

Reference substance name:

Isonicotinaldehyde

EC Number:

212-832-3

EC Name:

Isonicotinaldehyde

Cas Number:

872-85-5

Molecular formula:

C6H5NO

IUPAC Name:

pyridine-4-carbaldehyde

Test material form:

not specified

Details on test material:

- Name of test material (as cited in study report) : 4-Pyridinecarboxaldehyde
- SMILES : O=Cc(ccnc1)c1

Results and discussion

Henry's Law constant H

Henry's Law constant H 1

H:

0.002 Pa m³/mol

Temp.:

25 °C

Remarks on result:

other: Bond method estimation

Henry's Law constant H 2

H:

0.003 Pa m³/mol

Temp.:

25 °C

Remarks on result:

other: Group method estimation

Applicant's summary and conclusion

Conclusions:

The study report describes a scientifically accepted calculation method for the biodegradability prediction using the US-EPA software HENRYWIN v3.20 .No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.

Executive summary:

The prediction for the distribution between aqueous solution and air for the test substance was determined by the computer program HENRYWIN v3.20 (EPIWIN software) by US-EPA . Henry´s law states that the solubility of a gas in a liquid solution at a constant temperature will be proportional to the partial pressure of the gas which is above the solution (Henry, W., 1803). Sometimes, the term “air/water partition coefficient” refers to the dimensionless Henry´s law constant (HLC) and therefore describes the ration of the equilibrium concentration of a dissolved substance in air and water.

The program calculates the Henry´s Law Constant based on the Bond Method of 1.78 E-003 Pa*m³/mol at an ambient temperature of 25 °C. The Group Method shows a result of 3.19 E-003 Pa*m³/mol at an ambient temperature of 25 °C.