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Ferreira M. M. C., “Polycyclic Aromatic Hydrocarbons: a QSPR Study”. Chemosphere, 44(2), 125-146 (Jul 2001).
[Article. The 8th of the first 25th most downloaded articles of the Journal in period January-December 2001: http://www.elsevier.nl/inca/publications/store/3/6/2/    See Notes.]
 

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.