Estimating sensory irritation potency of volatile organic chemicals using QSARs based on decision tree methods for...

Volatile organic compounds (VOCs) are among the priority atmospheric pollutants that have high indoor and outdoor exposure potential. The toxicity assessment of VOCs to living ecosystems has received considerable attention in recent years. Development of computational methods for safety assessment of chemicals has been advocated by various regulatory agencies. The paper proposes robust and reliable quantitative structure-activity relationships (QSARs) for estimating the sensory irritation potency and screening of the VOCs. Here, decision tree (DT) based classification and regression QSARs models, such as single DT, decision tree forest (DTF), and decision tree boost (DTB) were developed using the sensory irritation data on VOCs in mice following the OECD principles. Structural diversity and nonlinearity in the data were evaluated through the Euclidean distance and Brock-Dechert-Scheinkman statistics. The constructed QSAR models were validated with external test data and the predictive performance of these models was established through a set of coefficients recommended in QSAR literature. The performance of all three classification and regression QSAR models was satisfactory, but DTF and DTB performed relatively better. The classification and regression QSAR models (DTF, DTB) rendered classification accuracies of 98.59 and 100 %, and yielded correlations (R(2)) of 0.950 and 0.971, respectively in complete data. The lipoaffinity index and SwHBa were identified as the most influential descriptors in proposed QSARs. The developed QSARs performed better than the previous studies. The developed models exhibited high statistical confidence and identified the structural properties of the VOCs responsible for their sensory irritation, and hence could be useful tools in screening of chemicals for regulatory purpose.