Estimation Of Vapour Pressure, Solubility In
Water, Henry’s Law Function, And Log Kow As A
Function Of Temperature For Prediction Of The
Environmental Fate Of Chemicals
Author(s)
J. Paasivirta
Abstract
Environmental risk R estimation of a chemical is based on predicting exposure
of biota (PEC) in media and harmful effect potency as PNEC from (eco)
toxicology. For default emission Eo, numerical relative risk is expressed as Ro =
PEC/PNEC. Using the risk limit Ro ≥1, the risk emission is RE = Eo/Ro. PEC
can be estimated by the fate modeling. Our FATEMOD model computes the fate
of chemicals in an environment defined as a catchment area. In this model, the
substance properties (liquid state) of vapour pressure Pl, water solubility S,
Henry’s law coefficient H (Pl/S), lipophility Kow, and the reaction half-life
times are automatically computed as a function of temperature. This feature is
unique, thus far, in fate models. The physical properties in the environmental
temperature range are obtained from the equation: Log Prop(i) = Ai – Bi /T (T in
degrees Kelvin). We have learnt to determine the coefficients Apl,Bpl (for Pl),
As,Bs (for S), Ah,Bh (for H) and Aow,Bow (for Kow) from thermodynamic
equations of these properties as functions of molecular parameters and
temperature T by dividing the equation into two parts: 1) T absent and 2) T
present. The results compare well with expensive direct measurement results and
also with results from retention time comparisons by temperature-controlled GC
(for Pl) and HPLC (for S). In reasonable risk predictions for variable climates
such as in Nordic countries, the ambient temperature cannot be ignored.
Examples of temperature-adjusting FATEMOD runs in chemical risk estimations
are given.
Keywords: degradation rates, physical properties, regional model, relative risk,
temperature corrections, thermodynamics.
Keywords
degradation rates, physical properties, regional model, relative risk,temperature corrections, thermodynamics.
Related Book
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