Registration Dossier

Administrative data

Endpoint:
distribution modelling
Type of information:
(Q)SAR
Adequacy of study:
other information
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Scientifically acceptable 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 (Q)SAR 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 calculation
Title:
Unnamed
Year:
2016
Report Date:
2016

Materials and methods

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

Test material

Reference
Name:
Unnamed
Type:
Constituent

Study design

Test substance input data:
The following physicochemical properties of the substance were used to calculate the distribution:
- Molar mass: 87.12 g/mol (EPISuite v4.11)
- Data temperature: 20 °C
- Water solubility: 1E+06 mg/L (HSDB, 2007)
- Vapour pressure: 980 Pa (at 20.3°C; BASF AG, 1978)
- log Pow: -0.84 (at pH10.3, 25°C; BASF AG, 1989)
- Melting point: -4.9 °C (HSDB, 2007)
Environmental properties:
Volume Density Org. C Fish lipid
(m³) (kg/m³) (g/g) (g/g)
air 6.0E+09 1.19
water 7.0E+06 1000
soil 45000 1500 0.02
sediment 21000 1300 0.05
susp. part. 35.0 1500 0.167
fish 7.0 1000 0.05
aerosole 0.120 1500

Results and discussion

Percent distribution in media

Air (%):
2.9
Water (%):
97.1
Soil (%):
0
Sediment (%):
0
Susp. sediment (%):
0
Biota (%):
0
Aerosol (%):
0

Any other information on results incl. tables

Over time, the uncharged substance will preferentially distribute into the compartments air (2.9%) and water (97.1%).

Applicant's summary and conclusion