QSAR study on murine recombinant isozyme mCAXIII: topological vs structural descriptors

Singh, Jyoti; Singh, Shalini; Thakur, Suprajnya; Lakhwani, c Meenakshi; Khadikar, Padmakar V.; Agrawal, Vijay K.; Supuran, Claudiu T.

doi:10.3998/ark.5550190.0007.e13

Cited by 6 publications

(1 citation statement)

References 33 publications

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“…The results of R tra 2 = 0.762, and p < 0.05, indicate that the model built by the selected descriptors has a good fit. Additionally, the Durbin-Watson test (D-W test) is the most commonly used method to test the autocorrelation of the model [36]. The closer the DW value is to 2, the less autocorrelation there is in the model, and the model is acceptable when 1.5 < DW < 2.5.…”

Section: Prediction Models For Pesticide Class Chemicalsmentioning

confidence: 99%

The Application of Reference Dose Prediction Model to Human Health Water Quality Criteria and Risk Assessment

Men

Xie

Zhao

et al. 2023

Toxics

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Oral reference dose (RfD) is a key parameter for deriving the human health ambient water quality criteria (AWQC) for non-carcinogenic substances. In this study, a non-experimental approach was used to calculate the RfD values, which explore the potential correlation between toxicity and physicochemical characteristics and the chemical structure of pesticides. The molecular descriptors of contaminants were calculated using T.E.S.T software from EPA, and a prediction model was developed using a stepwise multiple linear regression (MLR) approaches. Approximately 95% and 85% of the data points differ by less than 10-fold and 5-fold between predicted values and true values, respectively, which improves the efficiency of RfD calculation. The model prediction values have certain reference values in the absence of experimental data, which is beneficial to the advancement of contaminant health risk assessment. In addition, using the prediction model constructed in this manuscript, the RfD values of two pesticide substances in the list of priority pollutants are calculated to derive human health water quality criteria. Furthermore, an initial assessment of the health risk was performed by the quotient value method based on the human health water quality criteria calculated by the prediction model.

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Section: Prediction Models For Pesticide Class Chemicalsmentioning

confidence: 99%