Abstract
Registration, evaluation, and authorization of chemicals (REACH), the regulation of chemicals in use, imposes the characterization and report of the physicochemical properties of compounds. To cope with the financial burden of the experiments, the use of computational models is permitted for prediction of properties. Although a number of physicochemical property prediction models have been developed, their applicability domain is limited to organic molecules since most available data are concerned with organic molecules, and most of the molecular descriptors are restricted to organic molecule calculations. Prediction models developed for inorganic compounds were intended to predict endpoints relevant to novel material design. Therefore, no models were available for predicting endpoints of inorganic compounds that are significant to regulatory perspectives. In this study, boiling point, water solubility, melting point, and pyrolysis point prediction models were developed for inorganic compounds based on their composition. The electron configuration of each element in the molecule was used as a descriptor in this study. The dataset covered a wide range of endpoints and diverse elements in their structure. The performance of the models was measured using R2, mean absolute error, and Spearman's correlation coefficient, and indicated good prediction accuracy of continuous endpoints and prioritization of inorganic compounds.
Highlights
Understanding of risks imposed by chemicals leads to the preparation of national legislation and regulations to protect environmental and human health.[1]
The models were intended to cover diverse inorganic compounds in their applicability domain in terms of element diversity consisting of the compounds
Data points for melting point (MP), boiling point (BP), log S, and pyrolysis point (PP) were initially collected from CRC handbook of chemistry and physics 97th edition (CRC handbook) in which inorganic compounds and organometallics used in laboratory and industry were selected.[27]
Summary
Understanding of risks imposed by chemicals leads to the preparation of national legislation and regulations to protect environmental and human health.[1]. In South Korea, the act on registration and evaluation of chemicals (K-REACH) has come into effect since 2015.2 In the registration process, (eco)toxicological and physicochemical properties of chemicals are to be reported if they are manufactured, imported or used over one ton per Physicochemical properties such as normal melting point (MP), normal boiling point (BP), water solubility (log S), and pyrolysis point (PP) are strongly related to the behavior of chemicals in humans and the environment.[6] These properties are to be reported for registration according to guidelines in REACH.[7] Due to their importance, some QSPR models to predict MP, BP, log S, and PP have been developed. Few review articles were dedicated to evaluate available data, models, and so ware for the properties.[5,6,8] the currently developed QSPR models predict only the properties of organic compounds. No models are available for the prediction of properties for inorganic compounds
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