Registration Dossier

Administrative data

Endpoint:
distribution modelling
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
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:
2015
Report Date:
2015

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

Reference
Name:
Unnamed
Type:
Constituent
Type:
Constituent
Details on test material:
- Name of test material: Diethanolamine

Study design

Test substance input data:
The following physicochemical properties of the substance were used to calculate the distribution:
molecular mass: 105.14 g/mol
data temperature: 25 °C
log Kow: -2.46 (1)
watersolubility: 1.0E+6 g/m³ (25 °C) (2)
Henry´s law constant: 8.99E-02 Pa*m³/mol (3)
vapour pressure: 8.55E-03 hPa (4)
melting point: 27 °C (5)

source:
(1) Measured data, SASOL, 2009
(2) HSDB, 2006
(3) Calculated by Mackay Level I program
(4) Measured data, BASF AG, 1993
(5) Measured data, BASF AG, 1985
Environmental properties:
Volume Density Org. C Fish lipid
(m³) (kg/m³) (g/g) (g/g)
air 6.0E+09 1.21
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 (%):
3
Water (%):
97

Any other information on results incl. tables

Over time, the substance will preferentially distribute into the compartments water (97%) and air (3%).

However since the substance will be ionized under environmentally relevant conditions, the distribution into water may still be underestimated.

Applicant's summary and conclusion