The Human/Animal Developmental Toxicity Data Base consists of the chemical structures and associated chemical/physical properties of 157 organic compounds (pharmaceutical, agrochemical, industrial) listed in Jelovsek et. al. (Obstetrics & Gynecology 74:624-636; 1989). Conformational analysis and full energy minimization were utilized to obtain low energy 3-D structures. 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. Each data base entry lists the name, CAS registry number, and observed overall developmental toxicity (positive, negative, equivocal, unknown) within humans and the individual animal species of hamster, mouse, rabbit, and rat. The Human/Animal Developmental Toxicity Data Base can be a useful reference source for toxicology professionals, as well as a tool in the investigation of the requirements for organic compounds to exhibit developmental toxicity.

Features

• Miscellaneous pharmaceuticals, agrochemicals, and industrial compounds
• Developmental toxicity observed within the human, hamster, mouse, rabbit, rat
• Geometry optimized 3-D chemical structures in Molfile and SD file format
• Chemical and physical properties calculated by Molecular Modeling Pro
• Data base can be used for QSAR studies using Molecular Modeling Pro Plus
• Substructure or similarity searches can be performed with Molecular Modeling Pro Plus
• Data can be edited and/or updated as appropriate