prediction of the aquatic toxicity of phenols to tetrahymena pyriformis from molecular descriptors

نویسندگان

d.x. jiang

y. li

j. li

g.x. wang

چکیده

the purpose of this work is to develop robust and interpretable quantitative structure”activity relationship (qsar) models for assessing the aquatic toxicity of phenols using a combined set of descriptors encompassing the logp and recently developed variables (monconn-z variables). the used dataset consists of 250 chemicals with toxicity data to the ciliate tetrahymena pyriformis. for each compound, a total of 197 physico-chemical descriptors including logp and molconn-z descriptors were calculated. multiple linear regression (mlr) and partial least squares (pls) were used to obtain qsars and the predictive performance of the proposed models were verified using external statistical validations. the results of stepwise-mlr analysis reveal that the alogp, mlogp and clogp models were not successful for the prediction of aquatic toxicity for all the compounds. and by using the logp (alogp and mlogp) with molconn-z descriptors, the obtained qsars were not successful enough nutill removal of some outliers. two optimal qsars were built with r2 of 0.71 and 0.70 for the training sets and the external validation q2 of 0.69 and 0.68 respectively. all these selected descriptors in the best models account for the hydrophobic (alogp, mlogp) and other electrotopological properties like shcsatu, scarboxylicacid, shba, gmax and nelem. pls produces a good model using all the calculated descriptors with r2 of 0.78 and q2 of 0.64, and hydrophobic and electrotopological descriptors show importance for the prediction of phenolic toxicity.

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

prediction of the aquatic toxicity of phenols to tetrahymena pyriformis from molecular descriptors

the purpose of this work is to develop robust and interpretable quantitative structure”activity relationship (qsar) models for assessing the aquatic toxicity of phenols using a combined set of descriptors encompassing the logp and recently developed variables (monconn-z variables). the used dataset consists of 250 chemicals with toxicity data to the ciliate tetrahymena pyriformis. for each comp...

متن کامل

Prediction of the aquatic toxicity of aromatic compounds to tetrahymena pyriformis through support vector regression

Toxicity evaluation is an extremely important process during drug development. It is usually initiated by experiments on animals, which is time-consuming and costly. To speed up such a process, a quantitative structure-activity relationship (QSAR) study was performed to develop a computational model for correlating the structures of 581 aromatic compounds with their aquatic toxicity to tetrahym...

متن کامل

from linguistics to literature: a linguistic approach to the study of linguistic deviations in the turkish divan of shahriar

chapter i provides an overview of structural linguistics and touches upon the saussurean dichotomies with the final goal of exploring their relevance to the stylistic studies of literature. to provide evidence for the singificance of the study, chapter ii deals with the controversial issue of linguistics and literature, and presents opposing views which, at the same time, have been central to t...

15 صفحه اول

the role of russia in transmission of energy from central asia and caucuses to european union

پس ازفروپاشی شوروی،رشد منابع نفت و گاز، آسیای میانه و قفقاز را در یک بازی ژئوپلتیکی انرژی قرار داده است. با در نظر گرفتن این منابع هیدروکربنی، این منطقه به یک میدانجنگ و رقابت تجاری برای بازی های ژئوپلتیکی قدرت های بزرگ جهانی تبدیل شده است. روسیه منطقه را به عنوان حیات خلوت خود تلقی نموده و علاقمند به حفظ حضورش می باشد تا همانند گذشته گاز طبیعی را به وسیله خط لوله مرکزی دریافت و به عنوان یک واس...

15 صفحه اول

Toxicity caused by para-substituted phenols on Tetrahymena pyriformis: The structure-activity relationships

The toxicity of thirty para-substituted phenols on Tetrahymena pyriformis was modelled using an original methodology that uses the complex structural information of the compounds. Two models were built. The methodology allows atomic properties to be assigned to toxicity based on the selection of pairs of descriptors from the entire family, which is called Molecular Descriptors Family (MDF). One...

متن کامل

In-silico prediction of Cellular Responses to Polymeric Biomaterials from Their Molecular Descriptors

In this work quantitative structure activity relationship (QSAR) methodology was applied for modeling and prediction of cellular response to polymers that have been designed for tissue engineering. After calculation and screening of molecular descriptors, linear and nonlinear models were developed by using multiple linear regressions (MLR) and artificial neural network (ANN) methods. The root m...

متن کامل

منابع من

با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید


عنوان ژورنال:
international journal of environmental research

ناشر: university of tehran

ISSN 1735-6865

دوره 5

شماره 4 2011

میزبانی شده توسط پلتفرم ابری doprax.com

copyright © 2015-2023