QSAR and Chemometric Approaches for Setting Water Quality Objectives for Dangerous Chemicals

QSTR with Extended Topochemical Atom (ETA) Indices 8.a QSAR for the inhibition of substituted phenols on germination rate of Cucumis sativus using chemometric tools

“…Table 7 shows that the best statistical quality along with prediction statistics with ETA descriptors is found in case of GFA-MLR equation. (1, 5, 9, 13, 17, 21, 25, 29, 33, 7, 41), (2, 6, 10, 14, ..., 34, 38), ..., (4,8,12,16,20,24,28,32,36,40). …”

“…SAR may consist of nearest analog analysis, member of a toxic chemical class, or quantitative SAR (QSAR) [1]. In order to evaluate environmentally safe levels of dangerous chemicals, there is the need for a set of toxicological data on organisms representative of the ecosystems, which is often unavailable or inadequate [4]. Currently there are ecotoxicological data available for very small number of chemicals; thus, the European Union Commissions Scientific committee on Toxicity, Ecotoxicity, and Environment (CSTEE) recommended use of (Q)SAR models and precaution to prioritize further risk assessment of approximately 4500 compounds and their adjuvants [5].…”

“…The risk assessment of substances in various environmental compartments is essential for their proper, safe and environmentally friendly production, handling, use and final deposition or destruction. Hazard identification is an important part of risk assessment [4]. The EPAs office of Pollution Prevention and Toxics (OPPT) regulatory program was forced to develop and rely upon QSARs to estimate the ecotoxicity and fate of most of the new chemicals evaluated for hazard and risk assessment [6].…”

Designing hypothesis of substituted benzoxazinones as HIV-1 reverse transcriptase inhibitors: QSAR approach

“…As seen in Figures 10 and 11, all compounds of training and test set are found to be inside of the square area. The predicted HIV-1 RT inhibitory activity data must be considered reliable only for those chemicals that fall within the applicability domain on which the model was constructed for future predictions 48 . It was also stated that the reported QSAR models may not be useful to predict the activity of other type of molecules against HIV-1 RT enzymes.…”

Use of QSARs in international decision-making frameworks to predict ecologic effects and environmental fate of chemical substances.

“…Other approaches to predict toxicity include those for predicting water quality objectives (Vighi et al 2001). This was a multivariate QSAR approach that involved the assessment of water quality objectives for a set of 125 chemicals [derived from the European priority list in compliance with Directive 76/464/EEC (EEC 1976)].…”