Registration Dossier

Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
1. SOFTWARE
see Mackay, D. 2001. "Multimedia Environmental Models: The Fugacity Approach - Second Edition", Lewis Publishers, Boca Raton, pp. 1-261.

2. MODEL (incl. version number)
Mackay Level I v3.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- molar mass
- temperature
- water solubility
- vapor pressure
- melting point
- log kow

4. SCIENTIFIC VALIDITY OF THE MODEL
For details see Mackay, D. (2001); Mackay et al. (1996)

5. APPLICABILITY DOMAIN
For details see Mackay, D. (2001); Mackay et al. (1996)

6. ADEQUACY OF THE RESULT
A Level I calculation is not required under REACh but gives a general impression of the likely media into which a chemical will tend to partition and an indication of relative concentrations in each medium.

Data source

Reference
Reference Type:
other: Mackay
Title:
Unnamed
Year:
2019
Report date:
2019

Materials and methods

Model:
calculation according to Mackay, Level I
Calculation programme:
Level I Version 3.0
Release year:
2 004
Media:
air - biota - sediment(s) - soil - water

Test material

Constituent 1
Chemical structure
Reference substance name:
N-(n-octyl)-2-pyrrolidinone
EC Number:
403-700-8
EC Name:
N-(n-octyl)-2-pyrrolidinone
Cas Number:
2687-94-7
Molecular formula:
C12 H23 N O
IUPAC Name:
N-(n-octyl)-2-pyrrolidinone

Study design

Test substance input data:
- Molar mass: 197 g/mol
- Data temperature: 20 °C (see vapour pressure)
- Water solubility: 1140 mg/L (BASF AG (1992), Report no. 91.19.1)
- Vapour pressure: 0.08 Pa (20 °C; BASF AG (1991), Report no. 91.19.5)
- log Pow: 4.15 (pH 7; BASF AG (1992), Report no. 91.19.3)
- Melting point: -31.1 °C (BASF AG (1991), Report no. 91.19.7)
Environmental properties:
see "Any other information on materials and methods incl. tables"

Results and discussion

Percent distribution in media

Air (%):
0.15
Water (%):
30.7
Soil (%):
34.3
Sediment (%):
34.7
Susp. sediment (%):
0.223
Biota (%):
0.02

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartments water (30.7%), sediment (34.7%), and soil (34.3%).

Applicant's summary and conclusion