NeurotoxKb

NeurotoxKb compiles and standardizes data on 475 potential non-biogenic neurotoxicants, providing standardized neurotoxic endpoints, chemical structures, physicochemical properties, molecular descriptors, predicted ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties, target human genes, regulatory-list and biospecimen occurrence, and chemical similarity data to support toxicological assessment.

Key Features:

• Extensive compilation: Data were compiled from 835 published studies reporting mammalian neurotoxicity to identify 475 potential non-biogenic neurotoxicants.
• Manual curation and standardization: Observed neurotoxic effects were manually curated and standardized across studies to ensure consistent annotation of endpoints.
• Diverse chemical and biological annotations: Entries include chemical structures, environmental sources, chemical classifications, physicochemical properties, molecular descriptors, predicted ADMET properties, and target human genes.
• Regulatory and guideline analysis: Examination of 55 chemical lists representing global regulations and guidelines identifies neurotoxicants in regular use or produced at high volumes.
• Biospecimen occurrence analysis: Presence of potential neurotoxicants in human biospecimens is documented to inform exposure assessment.
• Chemical similarity network: A chemical similarity network is constructed and analyzed to explore diversity within the toxicological space of the 475 compounds.

Scientific Applications:

• Risk assessment: Supports evaluation of neurotoxicity risk by providing standardized endpoints and comprehensive chemical and biological annotations.
• Regulatory assessment: Enables identification of neurotoxicants relevant to global regulations and high-production or in-use chemicals through analysis of regulatory lists.
• Research and development: Provides curated chemical, ADMET, descriptor, and gene-target data to support mechanistic studies and development of mitigation or therapeutic strategies.

Methodology:

Data were compiled from 835 published mammalian neurotoxicity studies and manually curated to standardize observed neurotoxic effects; chemical structures, chemical classifications, physicochemical properties, molecular descriptors, and predicted ADMET properties were recorded; target human genes were identified; analyses included examination of 55 regulatory and guideline chemical lists, biospecimen detection in humans, and construction and analysis of a chemical similarity network.