TThe High Production Volume (HPV) Chemicals Database consists of the chemical structures and calculated chemical/physical properties of 1,583 industrial compounds produced in or imported into the United States in excess of one million pounds per year. Environmental fate and toxicity data for these chemicals are currently being gathered under the Environmental Protection Agency's (EPA) HPV Challenge Program. Conformational analysis and full energy minimization were utilized to obtain a low energy 3-D structure for each individual chemical. The chemical and physical properties calculated by Molecular Modeling Pro represent steric, solubility/transport, and electronic characteristics: molecular weight, molecular volume, density, total surface area, logP, hydrophilic-lipophilic balance, solubility parameter (segmented by dispersion, polarity, and hydrogen bonding), hydrogen bond donating/accepting capabilities, dipole moment, molar refractivity, water solubility, hydrophilic surface area, polar surface area, molecular connectivity indices, mean water of hydration, boiling point, surface tension, vapor pressure, and viscosity. Each database entry lists the name, CAS registry number, and calculated properties. The HPV Chemicals Database is representative of industrial chemicals produced in high volume and is a useful reference source for investigators in environmental science, toxicology, and structure-activity relationships.

Features

• Industrial chemicals produced/imported annually in excess of one million pounds
• Geometry optimized 3-D chemical structures in Mol file and SD file format
• Chemical and physical properties calculated by Molecular Modeling Pro
• Database can be used for studies using Molecular Modeling Pro and Molecular Modeling Pro Plus or other software capable of reading SD file formats
• Substructure or similarity searches can be performed with Molecular Modeling Pro
• Data can be edited and/or updated as appropriate