QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP OF SURFACTANTS ON EYE IRRITATION PREDICTED BY HEMOGLOBIN DENATURATION

T. HAYASHI1, H. ITAGAKI2, T. FUKUDA1, U. TAMURA1 AND S. KATO2
1Shiseido Product Research Center, 2Shiseido Safety & Analytical Research Center, 1050 Nippa-cho, Kohoku-ku, Yokohama 223, Japan

Regular article AATEX 2(2):49-55

Abstract
Hemoglobin denaturation property of 21 surfactants was measured spectrophotometrically and hemoglobin denaturation ratio (HDR) were calculated. HDR of each surfactant was processed by an equation obtained by the multi-regression analysis to predict eye irritation (HDR method; corneal and total Draize score were estimated with the accuracy of r=0.878 and r=0.861 respectively by the equation composed by HDR at two or three concentration level of tested surfactant).
On the other hand, 21 surfactants were classified on the basis of structural feature (hydrophilic group; six categories, counter ion; two categories, and additional hydrophilic group; nine categories). Predicted eye irritation score (equivalent to Draize total score) was subjected to quantification theory category one (enable us to predict quantitatively described criterion variable, in this case eye irritancy predicted by HDR basis, by using categorically described explanatory variables, in this case structural classification) to identify the quantitative structure-activity relationship (QSAR) of surfactants on eye irritation.
Results of the analysis indicated that very high correlation was observed between the structural features and the estimated eye irritation scores (r=0.92) although mechanism is still obscure. This method provides us the useful quantitative evaluation of the irritancy of surfactants without any experimental efforts.


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