Logistic QSAR on Inter-species Toxicity

Identifying chemical hazards without further laboratory testing stays as the most challenging aim of the current in silico methods in Quantitative 

CHEMICAL SPACE Structure Activity 1 Activity 2 Activity 3 

FIGURE 3.37 Graphical representation of a chemical category and some approaches for filling data gap (EU-QSAR, 2011 Putz et al., 2012). 

There are some classes of mechanism of toxic action, such as nonpolar narcosis, polar narcosis, weak acid respiratory uncoupling, formation of free radicals, electrophilic reactions, toxic action by specific (receptor-mediated) mechanisms. However, the identification of the mechanism of toxic action is often a difficult task due to the complex nature of toxic activity (Schluz et al., 2003), see Table 3.62. For instance (Putz et al., 2012)  

Schultz and Cronin (2003) had identified the characteristics for ecotoxi-cological QSAR reliable ecotoxicological data, high quality, interpretable and reproducible descriptors, of a number and type consistent with the endpoint being modelled and the used of a statistical procedure allowing the development of a rigorous and transparent mathematical model. 

---