Irritancy structural parameters

Bioavailability from Environmental Media. No studies were located regarding the bioavailability of acrolein from environmental media. Since acrolein has been detected in ambient air and in food and beverages (ppb levels), it is important to determine if acrolein can be absorbed by humans from environmental samples. However, the chemical structure of acrolein makes it a highly reactive molecule, which presumably is why its effects are, for the most part, restricted to the area of exposure (i.e., respiratory system for inhalation exposure or localized skin damage for dermal exposure). The limited information available regarding absorption parameters of acrolein in experimental animals indicates that acrolein is easily retained in the respiratory airways however, virtually no information is available regarding absorption by the gastrointestinal tract or skin. Therefore, based on the data available, it is likely that inhalation of contaminated air will result in irritation of the eyes and respiratory tract. 

Calculation of electronic charges and related parameters by quick methods based on electronegativity. TOPKAT program for statistically modeling carcinogenicity, mutagenicity, skin and eye irritation, teratogenicity, and several other acute toxicity endpoints from their structures. Also runs on DEC VAX. 

Sugai er al. (1990) used a quantitative SAR (QSAR) to analyze the correlation.s between chemical structure and eye irritation in rabbits. They claimed 86.3% accuracy in classifying substances with respect to eye irritation. Barratt (1997) described an eye irritation QSAR model for neutral organic compounds. Based on the perturbation of ion transport across the cell membrane being related to dipole moments of the causative substance, the model parameters chosen were log (octanol-water partition coefficient) and the inertial axes / , and (representing the cross-sectional area of the molecule). The results were stated to provide support for the validity of the QSAR model. However, it is hoped that product safety evaluation will not be based solely on QSAR (Ballantync, 1999a),... 

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