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Published:
Journal of Analytical Toxicology,
ISSN 0146-4760,
Volume 26, Number 4, May/June,
pp. 233-242
Selectivity of Substance Identification by HPLC–DAD
in Toxicological Analysis using a UV Spectra Library of 2682 Compounds
Matthias Herzler, Sieglinde Herre, and Fritz Pragst*
Institute of Legal Medicine, Humboldt-University, Hannoversche Straße 6,
D-10115 Berlin, Germany
The UV spectra and relative retention times (RRT) of 2682 toxicologically
relevant substances were measured by high-performance liquid chromatography
with diode array detection (HPLC–DAD) in an acetonitrile phospate buffer
(pH 2.3) mixture on an RP8 column and were arranged in a database. A complete
survey of the molecular structures of all database entries showed the presence
of 1650 different chromophores or chromophore combinations. The specificity
of the UV spectrum for substance identification was determined by calculation
of the similarity indices (SI) of all possible substance pairs within the database
with an SI > 0.9990, which indicated spectral identity. In a similar way,
the RRT was evaluated for all possible pairs: two compounds were declared indistinguishable
because the RRT of at least one of them fell into the RRT error window of the
other. Although the use of the RRT alone produced unsatisfactory identification
results, 1619 substances (60.4%) were unambiguously identified by their UV
spectrum only. This rate was increased to 84.2% by the combination of spectrum
and RRT. The selectivity parameters discrimination power (DP) and mean list
length (MLL) were calculated (DP = 0.9999, MLL = 1.253) and compared with literature
data, which proved HPLC–DAD to be one of the most reliable methods for
substance identification in toxicological analysis. The practical relevance
of the results for systematic toxicological analysis is demonstrated by the
example of a multidrug intoxication and in the context of sample preparation
methods routinely used. Reproduction
of editorial content of this journal is prohibited without publisher’s
permission.
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