title: Room-temperature and temperature-dependent QSRR modelling for predicting the nitrate radical reaction rate constants of organic chemicals using ensemble learning methods.
abstract: Experimental determinations of the rate constants of the reaction of NO3 with a large number of organic chemicals are tedious, and time and resource intensive; and the development of computational methods has widely been advocated. In this study, we have developed room-temperature (298 K) and temperature-dependent quantitative structure-reactivity relationship (QSRR) models based on the ensemble learning approaches (decision tree forest (DTF) and decision treeboost (DTB)) for predicting the rate constant of the reaction of NO3 radicals with diverse organic chemicals, under OECD guidelines. Predictive powers of the developed models were established in terms of statistical coefficients. In the test phase, the QSRR models yielded a correlation (r(2)) of >0.94 between experimental and predicted rate constants. The applicability domains of the constructed models were determined. An attempt has been made to provide the mechanistic interpretation of the selected features for QSRR development. The proposed QSRR models outperformed the previous reports, and the temperature-dependent models offered a much wider applicability domain. This is the first report presenting a temperature-dependent QSRR model for predicting the nitrate radical reaction rate constant at different temperatures. The proposed models can be useful tools in predicting the reactivities of chemicals towards NO3 radicals in the atmosphere, hence, their persistence and exposure risk assessment.
authors.affiliation: a Environmental Chemistry Division , CSIR-Indian Institute of Toxicology Research , Lucknow , India.
authors.forename: S
authors.initials: S
authors.lastname: Gupta
authors.affiliation: b ETRC , Lucknow , India.
authors.forename: N
authors.initials: N
authors.lastname: Basant
authors.affiliation: c School of Environmental Sciences, Jawaharlal Nehru University , New Delhi , India.
authors.forename: D
authors.initials: D
authors.lastname: Mohan
authors.affiliation: a Environmental Chemistry Division , CSIR-Indian Institute of Toxicology Research , Lucknow , India.
authors.forename: K P
authors.initials: KP
authors.lastname: Singh
mesh_terms: D003663:Decision Trees; D005609:Free Radicals / Q000737:chemistry; D007700:Kinetics; D000069550:Machine Learning; D009566:Nitrates / Q000737:chemistry*; D009930:Organic Chemicals / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D013696:Temperature
chemical_list: D005609:Free Radicals; D009566:Nitrates; D009930:Organic Chemicals
keywords: Nitrate radical; chemical reactivities; ensemble learning; kinetic rate constant; organic chemicals; temperature-dependent model