Abstract: The combustible nature of organic sulfur containing chemicals demands an accurate hazardous knowledge for their safe handling and application in industries and researches. In this work, a quantitative structure-property relationship (QSPR) study was performed to thoroughly investigate such crucial hazardous properties i.e., flash point (FP) and autoignition ...

Abstract: A case study of toxicity of (benzo)triazoles ((B)TAZs) to the algae Pseudokirchneriella subcapitata is used to discuss some problems and solutions in QSAR modeling, particularly in the environmental context. The relevance of data curation (not only of experimental data, but also of chemical structures and input formats for the calculation of molecular descriptors), ...

Abstract: The crucial importance of the three central OECD principles for quantitative structure-activity relationship (QSAR) model validation is highlighted in a case study of tropospheric degradation of volatile organic compounds (VOCs) by OH, applied to two CADASTER chemical classes (PBDEs and (benzo-)triazoles). The application of any QSAR model to chemicals without ...