Table 3 The QSAR models used by respondents
Sample endpoints mentioned from actual applications of QSAR | ||||
|---|---|---|---|---|
Stake-holder group | Physico-Chemical Properties | Human Toxicity | Ecotoxicity | Environmental Properties |
ACACON | Boiling point Vapour pressure | Mutagenicity/ genotoxicity (including Ames, micronucleus, mouse SCE, mouse COMET) Carcinogenicity Teratogenicity Acute toxicity (mammals) Skin irritation, corrosion, or sensitization Eye irritation Endocrine disruption (estrogenbinding, antiadrogenic activity)Reprotox hERG inhibition | Acute aquatic invertebrate toxicity (Daphnia) Acute fish toxicity (fathead minnow, trout) Algae Toxicity Terrestrial Ecotoxicology (bees) Tetrahymena | Bioaccumulation/ BCF Half-life in water/soil Ready biodegradability Abiotic hydrolysis/degradation Koc/soil adsorption |
Water solubility Partition coefficients (LogP/LogD) | ||||
(8 of 13 subjects replied) | ||||
REGUL | Partition coefficients (Pow) | Carcinogenicity | Aquatic toxicity | Bioaccumulation/ BCF |
(6 of 12 subjects replied) | Reproductive toxicity | Daphnia reproduction | Degradation (DT50) | |
Mutagenicity/ genotoxicity (also addressing metabolites) | All ecotox part of EPI Suite (Aquatic toxicity acute andchronic algae fish and daphnia) | |||
Teratogenesis | ||||
Acute toxicity Endocrine disruptions (estrogen and androgen binding) | ||||
Skin sensitization NOEC | ||||
INDUS | Partition coefficients (LogP) | Mutagenicity Genotoxicity Carcinogenicity Teratogenicity | Acute aquatic invertebrate toxicity (Daphnia) (LC50 daphnia magna as supporting information) Fish toxicity | |