Tools
Tools
Firman, JW, Ebbrell, DJ, Bauer, FJ, Sapounidou, M, Hodges, G, Campos, B, Roberts, J, Gutsell, S, Thomas, PC, Bonnell, M and Cronin, MTD (2022) Construction of an In Silico Structural Profiling Tool Facilitating Mechanistically Grounded Classification of Aquatic Toxicants. Environmental Science and Technology. ISSN 0013-936X
|
Text
Construction of an In Silico Structural Profiling Tool Facilitating Mechanistically Grounded Classification of Aquatic Toxicants..pdf - Published Version Available under License Creative Commons Attribution. Download (4MB) | Preview |
Abstract
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 employment─including 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 resource─in 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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | aquatic; chemical structure; classification; environmental species; mechanism of action; toxicity prediction; Environmental Sciences |
| Subjects: | G Geography. Anthropology. Recreation > GE Environmental Sciences Q Science > Q Science (General) R Medicine > RS Pharmacy and materia medica T Technology > T Technology (General) |
| Divisions: | Pharmacy & Biomolecular Sciences |
| Publisher: | ACS American Chemical Society |
| SWORD Depositor: | A Symplectic |
| Date Deposited: | 30 Nov 2022 11:08 |
| Last Modified: | 30 Nov 2022 11:45 |
| DOI or ID number: | 10.1021/acs.est.2c03736 |
| URI: | https://researchonline.ljmu.ac.uk/id/eprint/18237 |
 |
View Item |