Quantitative structure-activity relationships for human health effects: Commonalities with other endpoints

Abstract

Abstract-This article describes the use of quantitative structure-activity relationships (QSARs) to predict toxicity endpoints for ecologically relevant and human-surrogate species. The interrelationships between the endpoints, and the possibilities of exploring the commonalities of chemical action from one species to another as well as from one endpoint to another, are evaluated. A number of toxic endpoints are discussed including mutagenicity and carcinogenicity; developmental toxicity (teratogenicity); acute toxicity; skin sensitization; skin, eye, and sensory irritation; and the modeling of membrane permeability. A number of electrophilic molecular substructures have been identified that are common to a number of toxicities. It is postulated that if such a substructure is observed in a molecule, it may exhibit a range of toxicities. Further, there appear to be relationships between the toxicity to ecologically relevant and human-surrogate species, which may allow for appreciation and possible extrapolation in both directions. Overall, however, QSARs are limited by the paucity of available toxicological data and information.

Comparison of Seven in Silico methods for Evaluating of Ecotoxicological Acute Toxicity of Daphnia magna and Pimephales promelas: Case study on Chinese Priority Controlled Chemicals

“…Validation [42,43]. The results show that the accuracies of four categories of acute toxicity are significantly higher than six categories of acute toxicity (see Table 5).…”

Comparison of Seven in Silico methods for Evaluating of Ecotoxicological Acute Toxicity of Daphnia magna and Pimephales promelas: Case study on Chinese Priority Controlled Chemicals

“…Validation [42,43]. The results show that the accuracies of four categories of acute toxicity are significantly higher than six categories of acute toxicity (see Table 5).…”

Exposure limits for indoor volatile substances concerning the general population: The role of population-based differences in sensory irritation of the eyes and airways for assessment factors

“…Therefore, QSARs (Abraham et al 2016 , 2007 , 1998 , 1996 ; Alarie et al 1996 ; Cometto-Muñiz et al 1998 ; Cometto-Muñiz and Abraham 2016 ; Cronin et al 2003 ; Hau et al 1999 ) could be a tool to refine grouping of substances (European Chemicals Agency 2021 ). The consequence of such grouping procedures could be a variety of AFs for substance groups.…”

Evaluation and improvement of QSAR predictions of skin sensitization for pesticides

“……”

Comparison of Seven in Silico methods for Evaluating of Ecotoxicological Acute Toxicity of Daphnia magna and Pimephales promelas: Case study on Chinese Priority Controlled Chemicals

“…Validation [42,43]. The results show that the accuracies of four categories of acute toxicity are significantly higher than six categories of acute toxicity (see Table 5).…”

Exposure limits for indoor volatile substances concerning the general population: The role of population-based differences in sensory irritation of the eyes and airways for assessment factors

“…Therefore, QSARs (Abraham et al 2016 , 2007 , 1998 , 1996 ; Alarie et al 1996 ; Cometto-Muñiz et al 1998 ; Cometto-Muñiz and Abraham 2016 ; Cronin et al 2003 ; Hau et al 1999 ) could be a tool to refine grouping of substances (European Chemicals Agency 2021 ). The consequence of such grouping procedures could be a variety of AFs for substance groups.…”

Evaluation and improvement of QSAR predictions of skin sensitization for pesticides

“……”

Comparison of Seven in Silico methods for Evaluating of Ecotoxicological Acute Toxicity of Daphnia magna and Pimephales promelas: Case study on Chinese Priority Controlled Chemicals

“…Validation [42,43]. The results show that the accuracies of four categories of acute toxicity are significantly higher than six categories of acute toxicity (see Table 5).…”

Exposure limits for indoor volatile substances concerning the general population: The role of population-based differences in sensory irritation of the eyes and airways for assessment factors

“…Therefore, QSARs (Abraham et al 2016 , 2007 , 1998 , 1996 ; Alarie et al 1996 ; Cometto-Muñiz et al 1998 ; Cometto-Muñiz and Abraham 2016 ; Cronin et al 2003 ; Hau et al 1999 ) could be a tool to refine grouping of substances (European Chemicals Agency 2021 ). The consequence of such grouping procedures could be a variety of AFs for substance groups.…”

Evaluation and improvement of QSAR predictions of skin sensitization for pesticides

“……”