{
  "annotation_id": "664337ce-4b77-4cc7-9a1d-cf15b23faa91",
  "date_created": "2026-03-02T18:01:17.967000Z",
  "date_modified": "2026-03-02T18:01:17.967000Z",
  "file_hash": "6daf916bea0aa23b58eeafd93ccbfc1f47a0e2223751ffb3246e78608c5602fb",
  "private": false,
  "record": {
    "abstract": "Quantitative-structure-toxicity-relationship (QSTR) models are developed for\npredicting the toxicity (pIGC50) of 252 aliphatic compounds on Tetrahymena\npyriformis. The single parameter models with a simple molecular descriptor, the\nnumber of atoms in the molecule, provide unbelievable results. Better QSTR\nmodels with two parameters result when global electrophilicity is used as the\nsecond descriptor. In order to tackle both charge- and frontier-controlled\nreactions the importance of the local electro (nucleo) philicities and atomic\ncharges is also analyzed. Best possible three parameter QSTR models are\nprescribed.",
    "arxiv_id": "physics/0703109",
    "authors": [
      "P. K. Chattaraj",
      "D. R. Roy",
      "S. Giri",
      "S. Mukherjee",
      "V. Subramanian",
      "P. Bultinck",
      "S. Van Damme"
    ],
    "categories": [
      "physics.chem-ph",
      "physics.med-ph"
    ],
    "title": "A Conceptual DFT Approach Towards Developing New QSTR Models",
    "url": "https://arxiv.org/abs/physics/0703109"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "e2b84d43-81fb-4007-bc1d-faaa7ad0cfba",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}