87
Environmental Fate Models
FIGURE 5.1
Structure of morphine. Example of EPI Suite TM SMILES notation for morphine: C1=CC2C
(N(C)C5)Cc3ccc(O)c4c3C2(C5)C(O4)C1O.
5.5.2 Literature Search
There are also a number of regression equations available in the literature for
estimating a property via a correlation equation for one or more other properties. For example, there is a good correlation between K ow and water solubility,
BCF, and K oc . One can use the experimental K ow value, or the estimation of
K ow via a Leo-Hansch calculation from the structure as a starting point.
5.5.3 Experimental Generation
Alternatively, one can estimate K ow and related polarity-based properties
from high-pressure liquid chromatography (HPLC) retention data relative
to a standard for which most properties are well known, such as di-n-butyl
phthalate. Similarly, vapor pressure can be estimated from gas chromatography (GC) retention data relative to a standard like di-n-butyl phthalate or
aldrin. It is advisable to estimate properties by more than one method and
compare the estimated values with experimental values in the literature.
This allows for a science-based judgment of the “best” values.
5.6 Conclusions
There have been substantial efforts to produce numeric computer-based models that can mimic the environmental behavior and fate of chemical pollutants, as an adjunct to, or replacement for experimental study of the pollutants
under environmentally relevant conditions using microcosms/mesocosms.
As shown in this chapter, such models can be useful to scientists, regulators,
and the general population when faced with addressing questions related to
Environmental Fate Models
FIGURE 5.1
Structure of morphine. Example of EPI Suite TM SMILES notation for morphine: C1=CC2C
(N(C)C5)Cc3ccc(O)c4c3C2(C5)C(O4)C1O.
5.5.2 Literature Search
There are also a number of regression equations available in the literature for
estimating a property via a correlation equation for one or more other properties. For example, there is a good correlation between K ow and water solubility,
BCF, and K oc . One can use the experimental K ow value, or the estimation of
K ow via a Leo-Hansch calculation from the structure as a starting point.
5.5.3 Experimental Generation
Alternatively, one can estimate K ow and related polarity-based properties
from high-pressure liquid chromatography (HPLC) retention data relative
to a standard for which most properties are well known, such as di-n-butyl
phthalate. Similarly, vapor pressure can be estimated from gas chromatography (GC) retention data relative to a standard like di-n-butyl phthalate or
aldrin. It is advisable to estimate properties by more than one method and
compare the estimated values with experimental values in the literature.
This allows for a science-based judgment of the “best” values.
5.6 Conclusions
There have been substantial efforts to produce numeric computer-based models that can mimic the environmental behavior and fate of chemical pollutants, as an adjunct to, or replacement for experimental study of the pollutants
under environmentally relevant conditions using microcosms/mesocosms.
As shown in this chapter, such models can be useful to scientists, regulators,
and the general population when faced with addressing questions related to