1 research outputs found
Construction of an In Silico Structural Profiling Tool Facilitating Mechanistically Grounded Classification of Aquatic Toxicants
The performance of
chemical safety assessment within the domain
of environmental toxicology is often impeded by a shortfall of appropriate
experimental data describing potential hazards across the many compounds
in regular industrial use. In silico schemes for assigning aquatic-relevant
modes or mechanisms of toxic action to substances, based solely on
consideration of chemical structure, have seen widespread employmentincluding
those of Verhaar, Russom, and later Bauer (MechoA). Recently, development
of a further system was reported by Sapounidou, which, in common with
MechoA, seeks to ground its classifications in understanding and appreciation
of molecular initiating events. Until now, this Sapounidou scheme
has not seen implementation as a tool for practical screening use.
Accordingly, the primary purpose of this study was to create such
a resourcein the form of a computational workflow. This exercise
was facilitated through the formulation of 183 structural alerts/rules
describing molecular features associated with narcosis, chemical reactivity,
and specific mechanisms of action. Output was subsequently compared
relative to that of the three aforementioned alternative systems to
identify strengths and shortcomings as regards coverage of chemical
space