Abstract.
This work deals with 48 substances composed exclusively of unsubstituted
six-membered fused aromatic rings. In the first step,
physicochemical properties which are relevant in environmental studies
such as the boiling temperature (Tb),
the retention index (RI), n-octanol/water partition coefficient
(KOW) and solubility (S)
are related with a series of electronic, geometric and
topological descriptors. Among them are: electron affinity, the difference
between electron affinity and ionization potential
(GAP), Wiener, and connectivity indexes, volume, surface area, length-to-breadth
ratio and enthalpy of formation. In a second
step, these properties were incorporated into the descriptor matrix
to build several quantitative structure-property relationships
and to obtain prediction rules for the log KOC,
log KOA, bioconcentration factor
(BCF) and Henry's law constant (H).
Finally, the photo-induced toxicity of freshwater organism Daphinia
Magna is modeled using the following transformed
electronic descriptors: electron affinity, ionization potential and
Gap.
Keywords.
PAHs; Boiling point; Retention index; KOW;
KOC;
KOA;
Henry's law constant; Bioconcentration factor; Phototoxicity; Chemometrics.
Keywords Plus.
Henrys law constants; Physicochemical properties; Partition-coefficients;
Bioconcentration factors; Molecular connectivity;
Organic-compounds; Daphnia Magna; KOC;
Prediction; Water.