Application of Cheminformatics to Model Fish Toxicity
Sorin I. Avram, Simona Funar‐Timofei, Gheorghe Ilia · 2021
Toxicity measurement in fish provides essential information regarding the risk and hazard of pollutants for the aquatic ecosystems. Inconsistent results are often heavily influenced by the physicochemical and structural properties of the tested compounds. In this chapter, we report the results of a study describing a set of 8893 acute fish toxicities (FIT) for 2546 organic compounds extracted from EnviroTox database emphasizing toxicity variations in compounds. Based on activity values of type LC 50 and LD 50 (converted to the negative log of the molar concentrations, pAC 50 ), we defined a set of wide-range toxicity compounds (WRTCs, characterized by large interspecies toxicity variations, i.e. pAC 50 range > 2) which we modeled against a set of narrow-range toxicity compounds (NRTCs, showing small interspecies toxicity variations, i.e. pAC 50 range 4, MQN8 (acyclic nitrogen counts) ≤ 1 and SlogP (an octanol/water partition coefficient) > 1.122. A set of alternative descriptors was also provided and discussed to support the identification of WRTCs. The approach operates independently from the compounds’ chemical class and mechanisms of action and has the potential to retrieve problematic compounds for further toxicity investigations.