Classification Model of Pesticide Toxicity in Americamysis bahia Based on Quantum Chemical Descriptors.

A set of quantum chemical descriptors (molecular polarization, heat capacity, entropy, Mulliken net charge of the most positive hydrogen atom, APT charge of the most negative atom and APT charge of the most positive atom with hydrogen summed into heavy atoms) was successfully used to establish the classification models for the toxicity pLC of pesticides in Americamysis bahia. The optimal random forest model (Class Model A) yielded predictive accuracy of 100% (training set of 217 pesticides), 95.8% (test set of 72 pesticides) and 99.

Feasibility and improvement of a three-dimensional printed navigation template for modified cortical bone trajectory screw placement in the lumbar spine.

Objectives: Compared with traditional pedicle screw trajectory, cortical bone trajectory (CBT) increases the contact surface between the screw and cortical bone where the screw is surrounded by dense cortical bone, which does not deform remarkably due to degeneration. We aimed to provide detailed information about the improvement of three-dimensional (3D)-printed navigation templates for modified CBT screw placement in the lumbar spine and evaluate the safety and accuracy thereof.

Methods: Four human cadaveric lumbar spine specimens were selected.

Correlation between the structure and skin permeability of compounds.

A three-descriptor quantitative structure-activity/toxicity relationship (QSAR/QSTR) model was developed for the skin permeability of a sufficiently large data set consisting of 274 compounds, by applying support vector machine (SVM) together with genetic algorithm. The optimal SVM model possesses the coefficient of determination R of 0.946 and root mean square (rms) error of 0.

Machine learning-based prediction of toxicity of organic compounds towards fathead minnow.

Predicting the acute toxicity of a large dataset of diverse chemicals against fathead minnows () is challenging. In this paper, 963 organic compounds with acute toxicity towards fathead minnows were split into a training set (482 compounds) and a test set (481 compounds) with an approximate ratio of 1 : 1. Only six molecular descriptors were used to establish the quantitative structure-activity/toxicity relationship (QSAR/QSTR) model for 96 hour LC through a support vector machine (SVM) along with genetic algorithm.