Investigation of the Verhaar scheme for predicting acute aquatic toxicity: Improving predictions obtained from Toxtree ver. 2.6

摘要: Assessment of the potential compounds to cause harm aquatic environment is an integral part REACH legislation. To reduce number vertebrate and invertebrate animals required for this analysis alternative approaches have been promoted. Category formation read-across applied widely predict toxicity. A key approach grouping environmental toxicity Verhaar scheme which uses rules classify into one four mechanistic categories. These categories provide a basis any further predictive modelling. computational implementation available in Toxtree v2.6. The work presented herein demonstrates how modifications between version 1.5 2.6 improved performance by reducing incorrectly classified compounds. However, datasets used analysis, classifies more as outside domain model. Further amendments classification implemented here using post-processing filter encoded KNIME workflow. This results fewer being model domain, improving predictivity scheme. utility modification described demonstrated through building quality, mechanism-specific Quantitative Structure Activity Relationship (QSAR) models within specific