The Amphibian Ecotoxicity Database - Xenopus consists of the chemical structures and associated chemical/physical properties of 86 industrial compounds. Toxicity data for Xenopus laevis was compiled from the handbook Ecotoxicity of Chemicals to Amphibians - Volume 1. Ecotoxicity data, where available for individual compounds, includes: embryo lethality at 24, 48, and 96 hours; embryo teratogenicity at 48 and 96 hours; 48 hour lethality at 3-4 weeks of life; and 48 hour highest concentration with no lethality at 3-4 weeks of life. 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, Hansen's 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, and molecular connectivity indices. Each data base entry lists the associated CAS registry number. The database can be utilized as a resource for environmental scientists and toxicologists, as well as basis for investigating the structure-activity relationships in amphibian toxicity.

Features

• Geometry optimized 3-D chemical structures in Molfile or SDF format
• 29 chemical and physical properties calculated by Molecular Modeling Pro
• Xenopus laevis embryo lethality (mg/L) at 24 (6 compds), 48 (5 compds), and 96 (43 compds) hours
• Xenopus laevis embryo teratogenicity (mg/L) at 48 (3 compds), and 96 (45 compds) hours
• Xenopus laevis 48 hour lethality at 3-4 weeks of life (mg/L 36 compds)
• Xenopus laevis 48 hour highest concentration with no lethality at 3-4 weeks of life (mg/L 13 compds)
• CAS registry numbers
• Data base can be used for QSAR studies using Molecular Modeling Pro Plus or other software capable of reading ASCII files or the SDF file format
• Substructure or similarity searches can be performed with Molecular Modeling Pro Plus
• Data can be edited and/or updated in Molecular Modeling Pro Plus