“…The average mass, octanol-water partition coefficient (Log P), distribution coefficient (Log D), bioconcentration factor (BCF), adsorption coefficient (KOC), number of rule-of-five violations, number of hydrogen bond acceptors, number of hydrogen bond donors, freely rotating bonds, polar surface area, index of refraction, molar refractivity, molar volume, polarizability, flash point, boiling point, enthalpy of vaporization, and number of atoms of chemical elements (such as bromine, carbon, chlorine, fluorine, hydrogen, nitrogen, oxygen, and sulfur) of each of the positive hits and a sample of negative compounds were retrieved from ChemSpider (www.chemspider.com), as predicted by Advanced Chemistry Development (ACD/Laboratories) software (46).…”