Chemometric QSAR modeling of acute oral toxicity of Polycyclic Aromatic Hydrocarbons (PAHs) to rat using simple 2D descriptors and interspecies toxicity modeling with mouse

Systematic QSAR and iQCCR modelling of fused/non-fused aromatic hydrocarbons (FNFAHs) carcinogenicity to rodents: reducing unnecessary chemical synthesis and animal testing

“…If a model has a wide application scope, it should be developed to test chemically diverse compounds. 45–48 In the developed QSAR models, the composition of the dataset for the best RF, RM, MF, MM, R and M models is shown in Table 1. For iQCCR modelling, the training/test/unknown external compounds in the rat–mouse and mouse–rat iQCCR models were 28/9/18 and 29/8/14, respectively.…”

“…Interspecies quantitative structure/toxicity–toxicity relationship (iQSTR/iQTTR) has been explored to bridge the data gaps between different species in recent years, especially in the environment and ecotoxicology domains, to reduce the use of experimental animals. 47,48,51,52 In the case of iQSTR/iQTTR, commonly, the toxicity value from one species along with other molecular descriptors is used as the independent variable to predict the toxicity endpoint towards another species. 53,54 It is gratifying that we successfully constructed two iQTTR models where the rodent acute oral toxicity acted as the response endpoint, while only the toxicity value from one species was used as the independent variable.…”

“…53,54 It is gratifying that we successfully constructed two iQTTR models where the rodent acute oral toxicity acted as the response endpoint, while only the toxicity value from one species was used as the independent variable. 47,48 Regarding the carcinogenicity endpoint, Kar and Roy performed the iQSTR modelling for rodents using the combination of carcinogenicity data from one species and the calculated descriptors as the predictor variable. 55 In the present study, we tried to investigate the interspecies relationship for the carcinogenicity of FNFAHs only using the carcinogenicity as the single independent variable.…”

Insights on the Dynamics and Toxicity of Nanoparticles in Environmental Matrices

“…This method involves the time-dependent flow of specific nanoparticles in technical modules and environmental compartments enabling the measurement of several nanograms to micrograms of nanoparticles in water samples. This method deals with the dynamic input rates, in-use stocks, and the continuous rise in production volumes [ 44 ]. This method is highly suitable for titanium oxide and zinc oxide nanoparticles.…”

Potential Toxicity Risk Assessment and Priority Control Strategy for PAHs Metabolism and Transformation Behaviors in the Environment

“…Among the major in-silico approaches, quantitative structure-activity relationship (QSAR), Toxicity Prediction by Komputer Assisted Technology (TOPKAT), and VEGA were widely applied [ 21 , 22 ]. Sun et al [ 23 ] established the QSAR model of acute oral toxicity of PAH rats by genetic algorithm and multiple linear regression methods. Zhong et al [ 24 ] calculated Ames mutagenicity, carcinogenicity in rodents, oral median lethal dose in rats, and potential developmental toxicity with the help of the TOPKAT module, in order to comprehensively analyze the pharmacological properties and further screen suitable AKT1 drug candidates.…”