QSAR models for cytotoxicity of chlorinated alkanes

Abstract

Knowledge on the degree of toxicity of aliphatic hydrocarbons and their derivatives has become essential for environmental safety and security. In the present study, an effort has been put forth to analyze the toxicity of aliphatic hydrocarbons. This work focuses on development of new QSAR models with various DFT based descriptors. Cytotoxicity of Chlorinated alkanes with experimental activity log EC50 Values are utilized to obtain QSTR models.