Roxana Done, Georgiana Mândrila, Laszlo Tarko<br>QSAR Study Concerning Toxicity and Threshold <br>Limit Value VL8 of Chlorine Containing Compounds

Roxana Done, Georgiana Mândrila, Laszlo Tarko
QSAR Study Concerning Toxicity and Threshold
Limit Value VL8 of Chlorine Containing Compounds

Abstract:

The present paper continues precedent works in an attempt to develop methods for estimation of threshold limit value-time weighted average VL8 for hazardous chemicals in the frame of QSAR studies. The dependent property (toxicity) is defined as T = log (k/VL8). A calibration set, with a known value of the dependent property, and a prediction set containing 36 and 17 chlorine containing molecules respectively were used. The analysed molecules were virtually builded using molecular mechanics program PC Model, then optimized with quantum semi-empirical method AM1. For each molecule over 1700 descriptors were calculated using programs MOPAC, PRECLAV and DRAGON. Statistical computations are realized with PRECLAV program. High outlier molecules in calibration set were identified by a specific procedure. The quality of QSAR, in absence of outlier molecule (Epichlorohydrin), is satisfactory (s = 0.4194, r2 = 0.9060, F = 46.6, r2cv = 0.8703). The toxicity of analysed molecules is directly proportional to weight percent of chlorine and inversely proportional to weight percentage of fluorine. In addition, the toxicity depends on shape and size of molecule. The proposed procedure, based on chemical similarity of prediction set molecules, “statistical outliers” in calibration set and other molecules in calibration set, seems to be useful in identification of the “outlier” molecules in prediction set. In prediction set, some polychlorinated biphenyls, polychlorinated naphthalenes and 2-chloro-phenol (with unknown observed toxicity value) were identified as “high” toxic compounds. Keywords: QSAR, TLV toxicity, halogenated compounds

Issue: 2009, Volume 60, Issue 10

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